N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide

• ChemBase编号: 480566
• 分子式: C21H24N4O2S
• 平均质量: 396.50586
• 单一同位素质量: 396.16199703
• SMILES: n1(c2c(C(NS(=O)(=O)c3cnccc3)CC(C2)(C)C)cn1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1n1ncc2c1CC(C)(C)CC2NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C21H24N4O2S/c1-15-7-4-5-9-19(15)25-20-12-21(2,3)11-18(17(20)14-23-25)24-28(26,27)16-8-6-10-22-13-16/h4-10,13-14,18,24H,11-12H2,1-3H3
• InChIKey: GTNUJRFAPMIVKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide
• IUPAC传统名: N-[6,6-dimethyl-1-(2-methylphenyl)-5,7-dihydro-4H-indazol-4-yl]pyridine-3-sulfonamide
• 别名: N-[6,6-dimethyl-1-(2-methylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]pyridine-3-sulfonamide

理论计算性质

JChem

• Acid pKa: 9.4419155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2488124
• LogD (pH = 7.4): 3.2454689
• Log P: 3.248946
• 摩尔折射率: 110.2082 cm^3
• 极化性: 43.374092 Å^3
• 极化表面积: 76.88 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: 1
• Log P: 4.06
• LOG S: -5.56
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3