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

• ChemBase编号: 478208
• 分子式: C25H24FN5O
• 平均质量: 429.4893632
• 单一同位素质量: 429.19648863
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)OC)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1ncc(cn1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C25H24FN5O/c1-32-19-11-9-18(10-12-19)25-28-14-17(15-29-25)13-27-22-6-4-8-23-20(22)16-30-31(23)24-7-3-2-5-21(24)26/h2-3,5,7,9-12,14-16,22,27H,4,6,8,13H2,1H3
• InChIKey: DXFRZCJPZMJSTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7393804
• LogD (pH = 7.4): 3.493656
• Log P: 4.255882
• 摩尔折射率: 133.2486 cm^3
• 极化性: 47.578655 Å^3
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.59
• 极化表面积: 64.86 Å^2
• 可自由旋转的化学键: 5