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

• ChemBase编号: 353125
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CC(CC1)N(C)C
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC(C1)N(C)C)c1ccccc1
• InChI: InChI=1S/C23H27FN4O/c1-26(2)19-11-12-27(16-19)14-17-15-28(18-7-5-4-6-8-18)25-23(17)21-10-9-20(29-3)13-22(21)24/h4-10,13,15,19H,11-12,14,16H2,1-3H3
• InChIKey: KFCFEPWYLPQOHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5065278
• LogD (pH = 7.4): 1.8807888
• Log P: 3.9854138
• 摩尔折射率: 114.9919 cm^3
• 极化性: 45.766148 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: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -3.21
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 4