3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide

• ChemBase编号: 604743
• 分子式: C17H23N5O3S
• 平均质量: 377.46122
• 单一同位素质量: 377.15216062
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)Nc2cc(S(=O)(=O)N)ccc2C)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)Nc1cc(ccc1C)S(=O)(=O)N
• InChI: InChI=1S/C17H23N5O3S/c1-11-4-5-15(26(18,24)25)9-16(11)19-17(23)21-7-6-14(10-21)22-13(3)8-12(2)20-22/h4-5,8-9,14H,6-7,10H2,1-3H3,(H,19,23)(H2,18,24,25)
• InChIKey: KGSMBJVTSHDQGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• IUPAC传统名: 3-(3,5-dimethylpyrazol-1-yl)-N-(2-methyl-5-sulfamoylphenyl)pyrrolidine-1-carboxamide
• 别名: N-[5-(aminosulfonyl)-2-methylphenyl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.315292
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9501548
• LogD (pH = 7.4): 0.95242685
• Log P: 0.9529292
• 摩尔折射率: 111.8904 cm^3
• 极化性: 38.162006 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.44
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 3