4-chloro-1,5-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-3-carboxamide

• ChemBase编号: 618658
• 分子式: C14H16ClN3OS
• 平均质量: 309.81434
• 单一同位素质量: 309.07026083
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CNC(=O)c1nn(c(c1Cl)C)C
• InChI: InChI=1S/C14H16ClN3OS/c1-9-12(15)13(17-18(9)2)14(19)16-8-10-4-6-11(20-3)7-5-10/h4-7H,8H2,1-3H3,(H,16,19)
• InChIKey: YFAFLVIEZVFWMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-1,5-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-1,5-dimethyl-N-{[4-(methylsulfanyl)phenyl]methyl}pyrazole-3-carboxamide
• 别名: 4-chloro-1,5-dimethyl-N-[4-(methylthio)benzyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.455397
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0175676
• LogD (pH = 7.4): 3.017535
• Log P: 3.0175688
• 摩尔折射率: 95.8905 cm^3
• 极化性: 31.74653 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.31
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 4