기본 정보
- CAS
318949-11-0- 표준 SMILES
Cn1nc(-c2ccccc2)c(C(O)C#Cc2ccccc2)c1Sc1ccc(Cl)cc1- InChIKey
RTCPWVSNJMWLNZ-UHFFFAOYSA-N- 분자식
- C25H19ClN2OS
- 평균 분자량
- 430.9 g/mol
이름 및 식별자
- 우선 이름
- 1-{5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}-3-phenylprop-2-yn-1-ol
- IUPAC
- 1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]-3-phenylprop-2-yn-1-ol
- 영어명
- 1-(5-[(4-Chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-phenyl-2-propyn-1-ol
- 분자식
- C25H19ClN2OS
- 분자량
- 430.95
이름 및 동의어
318949-11-01-{5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}-3-phenylprop-2-yn-1-ol1-[5-(4-chlorophenyl)sulfanyl-1-methyl-3-phenylpyrazol-4-yl]-3-phenylprop-2-yn-1-olAKOS0050960646K-578S1-{5-[(4-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}-3-phenyl-2-propyn-1-ol1-(5-((4-Chlorophenyl)thio)-1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-phenylprop-2-yn-1-ol1H-Pyrazole-4-methanol, 5-[(4-chlorophenyl)thio]-1-methyl-3-phenyl-α-(2-phenylethynyl)-1-(5-[(4-Chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl)-3-phenyl-2-propyn-1-ol
데이터베이스 식별자
- CAS
318949-11-0
물성
구조 계산 물성
- XLogP
- 6.1
- 극성 표면적
- 63.4 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 3
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 30
- 형식 전하
- 0
- 복잡도
- 599
물리화학적 성질
- 끓는 점
- 636.6 · 636.6±55.0 °C(Predicted)
- 밀도
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 11.21 · 11.21±0.20(Predicted)
화학 및 산업
공급사3 곳
Ryan Scientific, Inc.[email protected]
Key Organics Ltd.[email protected]
BIONET-INTER[email protected]
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