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

• ChemBase编号: 491120
• 分子式: C23H27ClN4O
• 平均质量: 410.93968
• 单一同位素质量: 410.18733918
• SMILES: c1(c(nn(c1)c1ccc(cc1)OC)c1c(Cl)cccc1)CN(C1CN(CC1)C)C
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CN(C1CCN(C1)C)C
• InChI: InChI=1S/C23H27ClN4O/c1-26-13-12-19(16-26)27(2)14-17-15-28(18-8-10-20(29-3)11-9-18)25-23(17)21-6-4-5-7-22(21)24/h4-11,15,19H,12-14,16H2,1-3H3
• InChIKey: SCJLOJJFXXNAEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethyl-3-pyrrolidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8889422
• LogD (pH = 7.4): 2.4163105
• Log P: 4.4467564
• 摩尔折射率: 119.5803 cm^3
• 极化性: 48.00227 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.14
• LOG S: -4.72
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6