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

• ChemBase编号: 786848
• 分子式: C19H19N3OS
• 平均质量: 337.43866
• 单一同位素质量: 337.12488324
• SMILES: n1(nccc1)c1cc(CN(C(=O)CSc2ccccc2)C)ccc1
• Canonical SMILES: O=C(N(Cc1cccc(c1)n1cccn1)C)CSc1ccccc1
• InChI: InChI=1S/C19H19N3OS/c1-21(19(23)15-24-18-9-3-2-4-10-18)14-16-7-5-8-17(13-16)22-12-6-11-20-22/h2-13H,14-15H2,1H3
• InChIKey: LMZCLKHSWHCKRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.834906
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2187564
• LogD (pH = 7.4): 3.2188127
• Log P: 3.2188134
• 摩尔折射率: 99.639 cm^3
• 极化性: 38.63648 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6