N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(methylsulfanyl)acetamide

• ChemBase编号: 734451
• 分子式: C14H16ClN3OS
• 平均质量: 309.81434
• 单一同位素质量: 309.07026083
• SMILES: c1(n(ncc1C)Cc1cc(Cl)ccc1)NC(=O)CSC
• Canonical SMILES: CSCC(=O)Nc1c(C)cnn1Cc1cccc(c1)Cl
• InChI: InChI=1S/C14H16ClN3OS/c1-10-7-16-18(14(10)17-13(19)9-20-2)8-11-4-3-5-12(15)6-11/h3-7H,8-9H2,1-2H3,(H,17,19)
• InChIKey: FAPKEKMXBQSGRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(3-chlorophenyl)methyl]-4-methyl-1H-pyrazol-5-yl}-2-(methylsulfanyl)acetamide
• IUPAC传统名: N-{2-[(3-chlorophenyl)methyl]-4-methylpyrazol-3-yl}-2-(methylsulfanyl)acetamide
• 别名: N-[1-(3-chlorobenzyl)-4-methyl-1H-pyrazol-5-yl]-2-(methylthio)acetamide

理论计算性质

JChem

• Acid pKa: 13.812362
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1835613
• LogD (pH = 7.4): 3.1836202
• Log P: 3.1836212
• 摩尔折射率: 96.0165 cm^3
• 极化性: 31.91884 Å^3
• 极化表面积: 46.92 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: 1
• Log P: 2.14
• LOG S: -3.29
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5