CAS 108825-65-6 CL-285032 (HCID 2737312)

基本情報

CAS: 108825-65-6
標準SMILES: CC(=O)N(C)c1cccc(-c2ccc3nnc(C)n3n2)c1
InChIKey: WPAQLESUVYGUJZ-UHFFFAOYSA-N
分子式: C15H15N5O
平均分子量: 281.31 g/mol
単同位体質量: 281.12766012

名称と識別子

優先名称: CL-285032
IUPAC: N-methyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamide
現地名: N-メチル-N-[3-(3-メチル[1,2,4]トリアゾロ[4,3-B]ピリダジン-6-イル)フェニル]アセトアミド
英語名: N-METHYL-N-[3-(3-METHYL[1,2,4]TRIAZOLO[4,3-B]PYRIDAZIN-6-YL)PHENYL]ACETAMIDE
分子式: C15H15N5O
分子量: 281.31

名称と別名

108825-65-6WS1R0N3H0NUNII-WS1R0N3H0NCL-285032Acetamide, N-methyl-N-(3-(3-methyl-1,2,4-triazolo(4,3-b)pyridazin-6-yl)phenyl)-RefChem:200209Lin28-let-7 antagonist 1Lin28 1632N-methyl-N-[3-(3-methyl[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamideN-Methyl-N-(3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl)acetamideLin281632Acetamide,N-methyl-N-[3-(3-methyl-1,2,4-triazolo[4,3-b]pyridazin-6-yl)phenyl]-

名称をさらに表示

N-メチル-N-[3-(3-メチル[1,2,4]トリアゾロ[4,3-B]ピリダジン-6-イル)フェニル]アセトアミドC1632Lin 28 163Lin28 inhibitor C1632Lin281632, 10 mM in DMSOInhibitor,anxiolytic agent,Huh7 cells,inhibit,22Rv1,Lin281632

N-methyl-N-[3-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamideMFCD01567008Lin28-IN-1632CHEMBL1733963WPAQLESUVYGUJZ-UHFFFAOYSA-NMaybridge3_006077N-Methyl-N-[3-(3-methyl-1,2,4-triazolo[4,3-b]pyridazin-6-yl)phenyl]acetamideOprea1_603379

物性

構造計算による物性

XLogP: 1.2
極性表面積: 63.4 Å²
水素結合供与体数: 0
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 21
形式電荷: 0
複雑度: 390

物理化学的性質

融点: 200 °C · 200 °C
比重(密度): 1.28 · 1.28±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Store at -20°C
溶解性: 28.13 · DMSO:28.13(Max Conc. mg/mL);100.0(Max Conc. mM)Ethanol:28.13(Max Conc. mg/mL);100.0(Max Conc. mM)
外見: A crystalline solid
酸解離定数(Pka): 0.57 · 0.57±0.30(Predicted)
色: Off-white to light yellow
InChI: 1S/C15H15N5O/c1-10-16-17-15-8-7-14(18-20(10)15)12-5-4-6-13(9-12)19(3)11(2)21/h4-9H,1-3H3
InChIKey: WPAQLESUVYGUJZ-UHFFFAOYSA-N
SMILES: [n]21nc(ccc2nnc1C)c3cc(ccc3)N(C)C(=O)C