[(5-chloro-2,3-dimethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 767085
• 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(c(cc(c1)Cl)OC)OC)C)C)c1ccccc1
• Canonical SMILES: COc1c(CNC(c2cnn(c2C)c2ccccc2)C)cc(cc1OC)Cl
• InChI: InChI=1S/C21H24ClN3O2/c1-14(19-13-24-25(15(19)2)18-8-6-5-7-9-18)23-12-16-10-17(22)11-20(26-3)21(16)27-4/h5-11,13-14,23H,12H2,1-4H3
• InChIKey: XCMTWAWLSYNABG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-chloro-2,3-dimethoxyphenyl)methyl][1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: [(5-chloro-2,3-dimethoxyphenyl)methyl][1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]amine
• 别名: (5-chloro-2,3-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): 1.9659675
• LogD (pH = 7.4): 3.6811087
• Log P: 4.2467246
• 摩尔折射率: 109.58 cm^3
• 极化性: 42.703053 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: -5.15
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5