{[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 755818
• 分子式: C23H21ClFN5
• 平均质量: 421.8977432
• 单一同位素质量: 421.1469516
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)Cl)C)C)c1cc(F)ccc1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C23H21ClFN5/c1-15(22-14-29-30(16(22)2)21-5-3-4-20(25)10-21)26-11-17-12-27-23(28-13-17)18-6-8-19(24)9-7-18/h3-10,12-15,26H,11H2,1-2H3
• InChIKey: PPSFUCVAQPJRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4994962
• LogD (pH = 7.4): 4.2466793
• Log P: 4.920409
• 摩尔折射率: 128.9454 cm^3
• 极化性: 45.807903 Å^3
• 极化表面积: 55.63 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: 5
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.73
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6