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

• ChemBase编号: 512334
• 分子式: C24H21ClFN5
• 平均质量: 433.9084432
• 单一同位素质量: 433.1469516
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)Cl)CCC2)c1c(F)cccc1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CNC1CCCc2c1cnn2c1ccccc1F
• InChI: InChI=1S/C24H21ClFN5/c25-18-10-8-17(9-11-18)24-28-13-16(14-29-24)12-27-21-5-3-7-22-19(21)15-30-31(22)23-6-2-1-4-20(23)26/h1-2,4,6,8-11,13-15,21,27H,3,5,7,12H2
• InChIKey: PBIADAVZTQASDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-(2-fluorophenyl)-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): 2.5018086
• LogD (pH = 7.4): 4.256002
• Log P: 5.016154
• 摩尔折射率: 131.5902 cm^3
• 极化性: 46.925102 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: 4.17
• LOG S: -6.48
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5