1-methyl-3-(2-methylpropyl)-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 731767
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCCc1ccc(cc1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C17H24N4O3S/c1-12(2)10-14-11-16(21(3)20-14)17(22)19-9-8-13-4-6-15(7-5-13)25(18,23)24/h4-7,11-12H,8-10H2,1-3H3,(H,19,22)(H2,18,23,24)
• InChIKey: QIRIZWWYQKWKIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(2-methylpropyl)-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-(2-methylpropyl)-N-[2-(4-sulfamoylphenyl)ethyl]pyrazole-3-carboxamide
• 别名: N-{2-[4-(aminosulfonyl)phenyl]ethyl}-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.223786
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.577987
• LogD (pH = 7.4): 1.5775043
• Log P: 1.5780822
• 摩尔折射率: 108.7075 cm^3
• 极化性: 37.607063 Å^3
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 7