3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide

• ChemBase编号: 665943
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: Cc1cc(CNS(=O)(=O)c2c(C)n[nH]c2C)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C17H22N4O2S/c1-9-6-14(16-15(7-9)10(2)11(3)19-16)8-18-24(22,23)17-12(4)20-21-13(17)5/h6-7,18-19H,8H2,1-5H3,(H,20,21)
• InChIKey: ZEFJTNVNHSFPKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide
• IUPAC传统名: 3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide
• 别名: 3,5-dimethyl-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1H-pyrazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.31616
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4874651
• LogD (pH = 7.4): 2.4830592
• Log P: 2.4877074
• 摩尔折射率: 97.4724 cm^3
• 极化性: 37.864376 Å^3
• 极化表面积: 90.64 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: 3
• 质子供体: 3
• Log P: 3.47
• LOG S: -4.69
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 3