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

• ChemBase编号: 536959
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: n1(nc(c(c1)CN(C1CN(CC1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(C1CCN(C1)C)C)c1ccccc1F
• InChI: InChI=1S/C23H27FN4O/c1-26-13-12-19(16-26)27(2)14-18-15-28(22-7-5-4-6-21(22)24)25-23(18)17-8-10-20(29-3)11-9-17/h4-11,15,19H,12-14,16H2,1-3H3
• InChIKey: JHXBUUZHXAUZHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine
• IUPAC传统名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}-N,1-dimethylpyrrolidin-3-amine
• 别名: N-{[1-(2-fluorophenyl)-3-(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): 0.4271002
• LogD (pH = 7.4): 1.9542634
• Log P: 3.9854138
• 摩尔折射率: 114.9919 cm^3
• 极化性: 45.765396 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: 3.96
• LOG S: -4.45
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 6