4-chloro-1,5-dimethyl-N-[2-(4-sulfamoylphenyl)ethyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 538294
• 分子式: C14H17ClN4O3S
• 平均质量: 356.82778
• 单一同位素质量: 356.0709891
• SMILES: c1(nn(c(c1Cl)C)C)C(=O)NCCc1ccc(S(=O)(=O)N)cc1
• Canonical SMILES: O=C(c1nn(c(c1Cl)C)C)NCCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C14H17ClN4O3S/c1-9-12(15)13(18-19(9)2)14(20)17-8-7-10-3-5-11(6-4-10)23(16,21)22/h3-6H,7-8H2,1-2H3,(H,17,20)(H2,16,21,22)
• InChIKey: OTBJPSGUBSMJRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.222942
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2840356
• LogD (pH = 7.4): 1.2834657
• Log P: 1.2840437
• 摩尔折射率: 100.0445 cm^3
• 极化性: 34.084145 Å^3
• 极化表面积: 107.08 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: 4
• 质子供体: 2
• Log P: -0.28
• LOG S: -2.87
• 极化表面积: 107.08 Å^2
• 可自由旋转的化学键: 5