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

• ChemBase编号: 352511
• 分子式: C23H22ClN5
• 平均质量: 403.90728
• 单一同位素质量: 403.15637341
• SMILES: n1(c(c(cn1)C(NCc1cnc(nc1)c1ccc(cc1)Cl)C)C)c1ccccc1
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)CNC(c1cnn(c1C)c1ccccc1)C
• InChI: InChI=1S/C23H22ClN5/c1-16(22-15-28-29(17(22)2)21-6-4-3-5-7-21)25-12-18-13-26-23(27-14-18)19-8-10-20(24)11-9-19/h3-11,13-16,25H,12H2,1-2H3
• InChIKey: FJRONZTTXBYDCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-(4-chlorophenyl)pyrimidin-5-yl]methyl}[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: N-{[2-(4-chlorophenyl)-5-pyrimidinyl]methyl}-1-(5-methyl-1-phenyl-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): 2.352475
• LogD (pH = 7.4): 4.0996633
• Log P: 4.773439
• 摩尔折射率: 128.729 cm^3
• 极化性: 46.187172 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: 3.62
• LOG S: -6.36
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6