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

• ChemBase编号: 494997
• 分子式: C18H22FN3O2S
• 平均质量: 363.4495832
• 单一同位素质量: 363.14167618
• SMILES: S(=O)(=O)(NC1c2c(n(nc2)c2ccc(cc2)F)CC(C1)(C)C)C1CC1
• Canonical SMILES: CC1(C)CC(NS(=O)(=O)C2CC2)c2c(C1)n(nc2)c1ccc(cc1)F
• InChI: InChI=1S/C18H22FN3O2S/c1-18(2)9-16(21-25(23,24)14-7-8-14)15-11-20-22(17(15)10-18)13-5-3-12(19)4-6-13/h3-6,11,14,16,21H,7-10H2,1-2H3
• InChIKey: XKPDQHVEDOYZLJ-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]cyclopropanesulfonamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]cyclopropanesulfonamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]cyclopropanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.288134
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7512348
• LogD (pH = 7.4): 2.7508175
• Log P: 2.7513158
• 摩尔折射率: 94.8501 cm^3
• 极化性: 37.426754 Å^3
• 极化表面积: 63.99 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.57
• 极化表面积: 63.99 Å^2
• 可自由旋转的化学键: 3