1-ethyl-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 695465
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N(Cc1cc(SC)ccc1)C
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1cc(nn1CC)C(C)C)C
• InChI: InChI=1S/C18H25N3OS/c1-6-21-17(11-16(19-21)13(2)3)18(22)20(4)12-14-8-7-9-15(10-14)23-5/h7-11,13H,6,12H2,1-5H3
• InChIKey: HAGHWYINDHCZIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7034209
• LogD (pH = 7.4): 3.703489
• Log P: 3.70349
• 摩尔折射率: 109.6237 cm^3
• 极化性: 37.17989 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: 2.32
• LOG S: -3.6
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6