[(2-chloro-4,5-dimethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 612729
• 分子式: C21H24ClN3O2
• 平均质量: 385.88716
• 单一同位素质量: 385.1557047
• SMILES: n1(c(c(cn1)C(NCc1c(cc(c(c1)OC)OC)Cl)C)C)c1ccccc1
• Canonical SMILES: COc1cc(CNC(c2cnn(c2C)c2ccccc2)C)c(cc1OC)Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-14(18-13-24-25(15(18)2)17-8-6-5-7-9-17)23-12-16-10-20(26-3)21(27-4)11-19(16)22/h5-11,13-14,23H,12H2,1-4H3
• InChIKey: CMQBXUASCUJYIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(2-chloro-4,5-dimethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(2-chloro-4,5-dimethoxyphenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (2-chloro-4,5-dimethoxybenzyl)[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0071716
• LogD (pH = 7.4): 3.7142286
• Log P: 4.2467246
• 摩尔折射率: 109.58 cm^3
• 极化性: 42.70679 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.77
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5