N-methyl-2-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase编号: 338965
• 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(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: CSc1ccccc1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H19N3OS/c1-21(19(23)17-6-3-4-7-18(17)24-2)14-15-8-10-16(11-9-15)22-13-5-12-20-22/h3-13H,14H2,1-2H3
• InChIKey: UYEMXFMBUMICJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-(methylsulfanyl)-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}benzamide
• 别名: N-methyl-2-(methylthio)-N-[4-(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: 38.41461 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