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

• ChemBase编号: 334173
• 分子式: C14H17N3OS
• 平均质量: 275.36928
• 单一同位素质量: 275.10923318
• SMILES: n1(nccc1)c1ccc(CN(C(=O)CSC)C)cc1
• Canonical SMILES: CSCC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C14H17N3OS/c1-16(14(18)11-19-2)10-12-4-6-13(7-5-12)17-9-3-8-15-17/h3-9H,10-11H2,1-2H3
• InChIKey: SJMZIFVXMAWDHR-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}acetamide
• IUPAC传统名: N-methyl-2-(methylsulfanyl)-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: N-methyl-2-(methylthio)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8408729
• LogD (pH = 7.4): 1.8409294
• Log P: 1.8409301
• 摩尔折射率: 79.7138 cm^3
• 极化性: 30.881979 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: 1.66
• LOG S: -2.63
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5