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

• ChemBase编号: 389584
• 分子式: C23H20ClF2N5
• 平均质量: 439.8882064
• 单一同位素质量: 439.13752979
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)Cl)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CNC(c1cnn(c1C)c1ccc(cc1F)F)C
• InChI: InChI=1S/C23H20ClF2N5/c1-14(20-13-30-31(15(20)2)22-8-7-19(25)9-21(22)26)27-10-16-11-28-23(29-12-16)17-3-5-18(24)6-4-17/h3-9,11-14,27H,10H2,1-2H3
• InChIKey: VAKWXAYOKSICSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-[1-(2,4-difluorophenyl)-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): 2.6479495
• LogD (pH = 7.4): 4.394967
• Log P: 5.06738
• 摩尔折射率: 129.1618 cm^3
• 极化性: 45.47563 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: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.17
• LOG S: -7.01
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6