1-(2-fluorophenyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 403555
• 分子式: C23H21F2N5
• 平均质量: 405.4431464
• 单一同位素质量: 405.17650214
• SMILES: n1(c2c(cn1)C(NCc1cn(nc1)c1cc(F)ccc1)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C23H21F2N5/c24-17-5-3-6-18(11-17)29-15-16(13-27-29)12-26-21-8-4-10-22-19(21)14-28-30(22)23-9-2-1-7-20(23)25/h1-3,5-7,9,11,13-15,21,26H,4,8,10,12H2
• InChIKey: DFFOWXDDXPWKLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-{[1-(3-fluorophenyl)pyrazol-4-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-{[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.884113
• LogD (pH = 7.4): 3.6140552
• Log P: 4.4659953
• 摩尔折射率: 113.2881 cm^3
• 极化性: 43.303024 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.21
• LOG S: -6.35
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5