1-[3-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one

• ChemBase编号: 728520
• 分子式: C24H26FN3O
• 平均质量: 391.4811432
• 单一同位素质量: 391.20599069
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(C(=O)C)ccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccc(c1)C(=O)C
• InChI: InChI=1S/C24H26FN3O/c1-16(29)18-7-4-6-17(10-18)14-26-22-12-24(2,3)13-23-21(22)15-27-28(23)20-9-5-8-19(25)11-20/h4-11,15,22,26H,12-14H2,1-3H3
• InChIKey: DITIHUCFGROQBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-({[1-(3-fluorophenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}methyl)phenyl]ethanone
• 别名: 1-[3-({[1-(3-fluorophenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}methyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 16.060698
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5507503
• LogD (pH = 7.4): 3.2111764
• Log P: 4.3821883
• 摩尔折射率: 114.1365 cm^3
• 极化性: 43.991318 Å^3
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.29
• LOG S: -5.71
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 5