N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)propanamide

• ChemBase编号: 572402
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: C(=O)(N(Cc1ccc(n2nccc2)cc1)C)C(Sc1ncccc1)C
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H20N4OS/c1-15(25-18-6-3-4-11-20-18)19(24)22(2)14-16-7-9-17(10-8-16)23-13-5-12-21-23/h3-13,15H,14H2,1-2H3
• InChIKey: PVZYCPGVEICQEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)propanamide
• IUPAC传统名: N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-2-(pyridin-2-ylsulfanyl)propanamide
• 别名: N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]-2-(2-pyridinylthio)propanamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.1617126
• LogD (pH = 7.4): 3.1643293
• Log P: 3.164363
• 摩尔折射率: 102.2895 cm^3
• 极化性: 39.58184 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.53
• LOG S: -3.93
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6