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

• ChemBase编号: 448049
• 分子式: C18H24FN3O2S
• 平均质量: 365.4654632
• 单一同位素质量: 365.15732624
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NS(=O)(=O)CCC)(C)C
• Canonical SMILES: CCCS(=O)(=O)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C18H24FN3O2S/c1-4-9-25(23,24)21-16-10-18(2,3)11-17-15(16)12-20-22(17)14-7-5-13(19)6-8-14/h5-8,12,16,21H,4,9-11H2,1-3H3
• InChIKey: KMKQEGOBOCEMOB-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]propane-1-sulfonamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propane-1-sulfonamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]propane-1-sulfonamide

理论计算性质

JChem

• Acid pKa: 10.202469
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.01281
• LogD (pH = 7.4): 3.0122857
• Log P: 3.0128925
• 摩尔折射率: 96.7877 cm^3
• 极化性: 38.146683 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: 3.89
• LOG S: -5.19
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 4