N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

• ChemBase编号: 353639
• 分子式: C18H25N3O2S
• 平均质量: 347.475
• 单一同位素质量: 347.16674806
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NS(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)NC1CCCc2c1cnn2c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H25N3O2S/c1-4-10-24(22,23)20-17-6-5-7-18-16(17)12-19-21(18)15-9-8-13(2)14(3)11-15/h8-9,11-12,17,20H,4-7,10H2,1-3H3
• InChIKey: JEJMBOQGNGBAED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]propane-1-sulfonamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.380966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3098822
• LogD (pH = 7.4): 3.3095644
• Log P: 3.309967
• 摩尔折射率: 97.63 cm^3
• 极化性: 38.317062 Å^3
• 极化表面积: 63.99 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: 1
• Log P: 3.72
• LOG S: -4.91
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4