N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylsulfanyl)benzamide

• ChemBase编号: 851018
• 分子式: C15H19N3OS
• 平均质量: 289.39586
• 单一同位素质量: 289.12488324
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(SC)cccc1)C
• Canonical SMILES: CSc1ccccc1C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H19N3OS/c1-10-12(11(2)18-17-10)8-9-16-15(19)13-6-4-5-7-14(13)20-3/h4-7H,8-9H2,1-3H3,(H,16,19)(H,17,18)
• InChIKey: UZHNFUDWYCFPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylsulfanyl)benzamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylsulfanyl)benzamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-(methylthio)benzamide

理论计算性质

JChem

• Acid pKa: 14.374289
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.3206358
• LogD (pH = 7.4): 2.3239863
• Log P: 2.3240292
• 摩尔折射率: 85.5882 cm^3
• 极化性: 31.65505 Å^3
• 极化表面积: 57.78 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: 2
• Log P: 2.58
• LOG S: -3.51
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 5