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

• ChemBase编号: 603616
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: c12c(n(nc1)c1cc(c(cc1)C)C)CCCC2NS(=O)(=O)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc2c1CCCC2NS(=O)(=O)C
• InChI: InChI=1S/C16H21N3O2S/c1-11-7-8-13(9-12(11)2)19-16-6-4-5-15(14(16)10-17-19)18-22(3,20)21/h7-10,15,18H,4-6H2,1-3H3
• InChIKey: YLMPBAHLIXGSOF-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]methanesulfonamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]methanesulfonamide
• 别名: N-[1-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.410836
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.278363
• LogD (pH = 7.4): 2.2780714
• Log P: 2.2784476
• 摩尔折射率: 88.2336 cm^3
• 极化性: 34.635384 Å^3
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.8
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2