1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 453552
• 分子式: C27H28FN5
• 平均质量: 441.5431232
• 单一同位素质量: 441.23287414
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cnc(nc1)c1c(C)cccc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cnc(nc1)c1ccccc1C
• InChI: InChI=1S/C27H28FN5/c1-18-6-4-5-7-22(18)26-30-15-19(16-31-26)14-29-24-12-27(2,3)13-25-23(24)17-32-33(25)21-10-8-20(28)9-11-21/h4-11,15-17,24,29H,12-14H2,1-3H3
• InChIKey: DXZFRGGMOHZZNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(2-methylphenyl)pyrimidin-5-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(2-methylphenyl)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.014451
• LogD (pH = 7.4): 4.768744
• Log P: 5.620887
• 摩尔折射率: 140.8503 cm^3
• 极化性: 50.52239 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.69
• LOG S: -6.99
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5