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

• ChemBase编号: 859017
• 分子式: C21H25ClN4O
• 平均质量: 384.9024
• 单一同位素质量: 384.17168912
• SMILES: n1c(c(cn1c1ccc(cc1)OC)CNCCN(C)C)c1c(Cl)cccc1
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCN(C)C
• InChI: InChI=1S/C21H25ClN4O/c1-25(2)13-12-23-14-16-15-26(17-8-10-18(27-3)11-9-17)24-21(16)19-6-4-5-7-20(19)22/h4-11,15,23H,12-14H2,1-3H3
• InChIKey: IKHZVHKBIOVGSK-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-(dimethylamino)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(dimethylamino)ethyl]amine
• 别名: N'-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethyl-1,2-ethanediamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.10504944
• LogD (pH = 7.4): 2.1737275
• Log P: 4.1155066
• 摩尔折射率: 111.719 cm^3
• 极化性: 45.048687 Å^3
• 极化表面积: 42.32 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: 5
• 质子供体: 1
• Log P: 4.46
• LOG S: -3.54
• 极化表面积: 42.32 Å^2
• 可自由旋转的化学键: 6