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

• ChemBase编号: 621285
• 分子式: C13H14ClN3OS
• 平均质量: 295.78776
• 单一同位素质量: 295.05461076
• SMILES: c1(C(=O)N(Cc2cc(SC)ccc2)C)c(c[nH]n1)Cl
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1n[nH]cc1Cl)C
• InChI: InChI=1S/C13H14ClN3OS/c1-17(13(18)12-11(14)7-15-16-12)8-9-4-3-5-10(6-9)19-2/h3-7H,8H2,1-2H3,(H,15,16)
• InChIKey: BRBPSWVYUZQLKX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.113759
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9179966
• LogD (pH = 7.4): 2.917175
• Log P: 2.9180074
• 摩尔折射率: 80.4215 cm^3
• 极化性: 30.067942 Å^3
• 极化表面积: 48.99 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: 2.05
• LOG S: -3.11
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4