N-methyl-2-(methylsulfanyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 590218
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: C(=O)(c1c(SC)cccc1)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C19H19N3OS/c1-21(19(23)17-9-3-4-10-18(17)24-2)14-15-7-5-8-16(13-15)22-12-6-11-20-22/h3-13H,14H2,1-2H3
• InChIKey: YWDQHGPLTZFFBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[3-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: N-methyl-2-(methylthio)-N-[3-(1H-pyrazol-1-yl)benzyl]benzamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7096899
• LogD (pH = 7.4): 3.7097464
• Log P: 3.709747
• 摩尔折射率: 100.663 cm^3
• 极化性: 38.414886 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -4.04
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5