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

• ChemBase编号: 753401
• 分子式: C23H24ClN5O
• 平均质量: 421.92256
• 单一同位素质量: 421.16693809
• SMILES: n1(c(c(cn1)C(NCc1cn(nc1)c1cc(Cl)ccc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1cnn(c1)c1cccc(c1)Cl)C
• InChI: InChI=1S/C23H24ClN5O/c1-16(23-14-27-29(17(23)2)20-7-9-22(30-3)10-8-20)25-12-18-13-26-28(15-18)21-6-4-5-19(24)11-21/h4-11,13-16,25H,12H2,1-3H3
• InChIKey: VZPZDLHSDDKWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: {[1-(3-chlorophenyl)pyrazol-4-yl]methyl}({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-{[1-(3-chlorophenyl)-1H-pyrazol-4-yl]methyl}-1-[1-(4-methoxyphenyl)-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): 1.9933655
• LogD (pH = 7.4): 3.727753
• Log P: 4.4902143
• 摩尔折射率: 121.4785 cm^3
• 极化性: 47.2707 Å^3
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.48
• 极化表面积: 56.9 Å^2
• 可自由旋转的化学键: 6