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

• ChemBase编号: 531513
• 分子式: C16H20FN3O2S
• 平均质量: 337.4123032
• 单一同位素质量: 337.12602612
• SMILES: c12c(C(NS(=O)(=O)C)CC(C2)(C)C)cnn1c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NS(=O)(=O)C
• InChI: InChI=1S/C16H20FN3O2S/c1-16(2)8-14(19-23(3,21)22)13-10-18-20(15(13)9-16)12-6-4-5-11(17)7-12/h4-7,10,14,19H,8-9H2,1-3H3
• InChIKey: CSSWVQAFYJHSRZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.201902
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9812905
• LogD (pH = 7.4): 1.9807653
• Log P: 1.981373
• 摩尔折射率: 87.3913 cm^3
• 极化性: 34.478966 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: 2.82
• LOG S: -4.07
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 2