3-cyclopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase编号: 741599
• 分子式: C16H19N3OS
• 平均质量: 301.40656
• 单一同位素质量: 301.12488324
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1[nH]nc(c1)C1CC1)C
• InChI: InChI=1S/C16H19N3OS/c1-19(10-11-4-3-5-13(8-11)21-2)16(20)15-9-14(17-18-15)12-6-7-12/h3-5,8-9,12H,6-7,10H2,1-2H3,(H,17,18)
• InChIKey: HIXYQZUYZSDWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-cyclopropyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-cyclopropyl-N-methyl-N-[3-(methylthio)benzyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.686294
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.759163
• LogD (pH = 7.4): 2.7570932
• Log P: 2.75928
• 摩尔折射率: 87.8569 cm^3
• 极化性: 32.848103 Å^3
• 极化表面积: 48.99 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: 1.65
• LOG S: -2.81
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5