N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxy-2-methylpropanamide

• ChemBase编号: 432459
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC(=O)C(O)(C)C)(C)C
• Canonical SMILES: O=C(C(O)(C)C)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C19H24FN3O2/c1-18(2)9-15(22-17(24)19(3,4)25)14-11-21-23(16(14)10-18)13-7-5-12(20)6-8-13/h5-8,11,15,25H,9-10H2,1-4H3,(H,22,24)
• InChIKey: KOKQRHJMEZWCPT-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]-2-hydroxy-2-methylpropanamide
• IUPAC传统名: N-[1-(4-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2-hydroxy-2-methylpropanamide
• 别名: N-[1-(4-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2-hydroxy-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.581457
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6705403
• LogD (pH = 7.4): 2.6706126
• Log P: 2.6706161
• 摩尔折射率: 94.6997 cm^3
• 极化性: 36.498947 Å^3
• 极化表面积: 67.15 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: 2
• Log P: 3.39
• LOG S: -4.81
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 3