N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3-dimethoxybenzamide

• ChemBase编号: 529600
• 分子式: C24H26FN3O3
• 平均质量: 423.4799432
• 单一同位素质量: 423.19581993
• SMILES: c12c(n(nc2)c2cc(F)ccc2)CC(CC1NC(=O)c1c(c(OC)ccc1)OC)(C)C
• Canonical SMILES: COc1c(OC)cccc1C(=O)NC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C24H26FN3O3/c1-24(2)12-19(27-23(29)17-9-6-10-21(30-3)22(17)31-4)18-14-26-28(20(18)13-24)16-8-5-7-15(25)11-16/h5-11,14,19H,12-13H2,1-4H3,(H,27,29)
• InChIKey: CHTUWLJHAHUDDL-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]-2,3-dimethoxybenzamide
• IUPAC传统名: N-[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-2,3-dimethoxybenzamide
• 别名: N-[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]-2,3-dimethoxybenzamide

理论计算性质

JChem

• 极化性: 44.769855 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.804349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.02509
• LogD (pH = 7.4): 4.025165
• Log P: 4.025166
• 摩尔折射率: 117.3872 cm^3

Provided by Chembridge

• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 4.82
• LOG S: -6.61