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

• ChemBase编号: 659722
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1(S(=O)(=O)NCc2c3[nH]c(c(c3cc(c2)C)C)CC)c(n(nc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNS(=O)(=O)c1cnn(c1C)C)C
• InChI: InChI=1S/C18H24N4O2S/c1-6-16-12(3)15-8-11(2)7-14(18(15)21-16)9-20-25(23,24)17-10-19-22(5)13(17)4/h7-8,10,20-21H,6,9H2,1-5H3
• InChIKey: PHBWIUJRYSEDAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.364949
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0024724
• LogD (pH = 7.4): 2.9983895
• Log P: 3.0025356
• 摩尔折射率: 112.6209 cm^3
• 极化性: 39.70464 Å^3
• 极化表面积: 79.78 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: 3
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.72
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4