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

• ChemBase编号: 594903
• 分子式: C20H21FN4O2S
• 平均质量: 400.4697432
• 单一同位素质量: 400.13692515
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(cc2)F)CC(C1)(C)C)c1cnccc1
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)c1cccnc1
• InChI: InChI=1S/C20H21FN4O2S/c1-20(2)10-18(24-28(26,27)16-4-3-9-22-12-16)17-13-23-25(19(17)11-20)15-7-5-14(21)6-8-15/h3-9,12-13,18,24H,10-11H2,1-2H3
• InChIKey: NKPHOGUOCSULJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.3323765
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8780797
• LogD (pH = 7.4): 2.8737583
• Log P: 2.8782265
• 摩尔折射率: 105.3834 cm^3
• 极化性: 41.28552 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: 3.66
• LOG S: -5.25
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 3