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

• ChemBase编号: 622900
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: C(=O)(c1c([nH]nc1C)C)N(C1CC1)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1c(C)n[nH]c1C)C1CC1
• InChI: InChI=1S/C17H21N3OS/c1-11-16(12(2)19-18-11)17(21)20(14-6-7-14)10-13-4-8-15(22-3)9-5-13/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,18,19)
• InChIKey: TXPBLLHVMDNXLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.35424
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7239478
• LogD (pH = 7.4): 2.7245955
• Log P: 2.7246084
• 摩尔折射率: 92.9411 cm^3
• 极化性: 34.61011 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: 2.98
• LOG S: -4.05
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5