N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide

• ChemBase编号: 747381
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: S(=O)(=O)(c1cc(C(=O)NCc2c([nH]nc2C)C)cc(c1C)C)N
• Canonical SMILES: O=C(c1cc(C)c(c(c1)S(=O)(=O)N)C)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H20N4O3S/c1-8-5-12(6-14(9(8)2)23(16,21)22)15(20)17-7-13-10(3)18-19-11(13)4/h5-6H,7H2,1-4H3,(H,17,20)(H,18,19)(H2,16,21,22)
• InChIKey: HCVPUVOWPJGGQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• IUPAC传统名: N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3,4-dimethyl-5-sulfamoylbenzamide
• 别名: 3-(aminosulfonyl)-N-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-4,5-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 10.178238
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.037189
• LogD (pH = 7.4): 1.039348
• Log P: 1.0400243
• 摩尔折射率: 90.3146 cm^3
• 极化性: 33.786816 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.01
• LOG S: -2.52
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 4