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

• ChemBase编号: 721129
• 分子式: C17H21N3OS
• 平均质量: 315.43314
• 单一同位素质量: 315.14053331
• SMILES: c1(C(=O)N(C2CC2)Cc2ccc(SC)cc2)nn(cc1)CC
• Canonical SMILES: CSc1ccc(cc1)CN(C(=O)c1ccn(n1)CC)C1CC1
• InChI: InChI=1S/C17H21N3OS/c1-3-19-11-10-16(18-19)17(21)20(14-6-7-14)12-13-4-8-15(22-2)9-5-13/h4-5,8-11,14H,3,6-7,12H2,1-2H3
• InChIKey: HCNKZKWMGYHMSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2600102
• LogD (pH = 7.4): 3.2600114
• Log P: 3.2600114
• 摩尔折射率: 102.7925 cm^3
• 极化性: 34.69186 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.87
• LOG S: -3.95
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6