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

• ChemBase编号: 347783
• 分子式: C23H24ClN5O
• 平均质量: 421.92256
• 单一同位素质量: 421.16693809
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCc1cn(nc1)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1cnn(c1)C
• InChI: InChI=1S/C23H24ClN5O/c1-28-15-17(13-26-28)11-12-25-14-18-16-29(19-7-9-20(30-2)10-8-19)27-23(18)21-5-3-4-6-22(21)24/h3-10,13,15-16,25H,11-12,14H2,1-2H3
• InChIKey: CZQHCJLXXZYXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(1-methylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(1-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): 1.361122
• LogD (pH = 7.4): 2.4358563
• Log P: 4.5378566
• 摩尔折射率: 131.9709 cm^3
• 极化性: 47.898197 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.07
• LOG S: -5.89
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7