3-Ethyl 6-methyl 1-(2-fluorophenyl)-7-methyl-5-(4-methylphenyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
기본 정보
- CAS
723740-76-9- 표준 SMILES
CCOC(=O)C1=NN(c2ccccc2F)C2=NC(C)=C(C(=O)OC)C(c3ccc(C)cc3)N12- InChIKey
HLOQQIJCYQRHBY-UHFFFAOYSA-N- 분자식
- C24H23FN4O4
- 평균 분자량
- 450.5 g/mol
이름 및 식별자
- 우선 이름
- 3-Ethyl 6-methyl 1-(2-fluorophenyl)-7-methyl-5-(4-methylphenyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
- IUPAC
- 3-O-ethyl 6-O-methyl 1-(2-fluorophenyl)-7-methyl-5-(4-methylphenyl)-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
- 영어명
- 3-ethyl 6-methyl 1-(2-fluorophenyl)-7-methyl-5-(4-methylphenyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate
- 분자식
- C24H23FN4O4
- 분자량
- 450.46
이름 및 동의어
3-ethyl 6-methyl 1-(2-fluorophenyl)-7-methyl-5-(4-methylphenyl)-1,5-dihydro[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylateAO-476/432013343-O-ethyl 6-O-methyl 1-(2-fluorophenyl)-7-methyl-5-(4-methylphenyl)-5H-[1,2,4]triazolo[4,3-a]pyrimidine-3,6-dicarboxylate1,2,4-Triazolo[4,3-a]pyrimidine-3,6-dicarboxylic acid, 1-(2-fluorophenyl)-1,5-dihydro-7-methyl-5-(4-methylphenyl)-, 3-ethyl 6-methyl ester
데이터베이스 식별자
- CAS
723740-76-9
물성
구조 계산 물성
- XLogP
- 4
- 극성 표면적
- 83.8 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 33
- 형식 전하
- 0
- 복잡도
- 878
물리화학적 성질
- 끓는 점
- 536.4 · 536.4±60.0 °C(Predicted)
- 밀도
- 1.31 · 1.31±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- -1.48 · -1.48±0.70(Predicted)
관련 반응
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