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

• ChemBase编号: 364356
• 分子式: C23H27FN4
• 平均质量: 378.4856832
• 单一同位素质量: 378.2219751
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1ccc(cc1)F)CN1CC(CC1)N(C)C
• Canonical SMILES: CN(C1CCN(C1)Cc1cn(nc1c1ccc(cc1)F)c1ccc(cc1)C)C
• InChI: InChI=1S/C23H27FN4/c1-17-4-10-21(11-5-17)28-15-19(14-27-13-12-22(16-27)26(2)3)23(25-28)18-6-8-20(24)9-7-18/h4-11,15,22H,12-14,16H2,1-3H3
• InChIKey: VTFQVJXPQJHLPT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0712707
• LogD (pH = 7.4): 2.4748425
• Log P: 4.6565065
• 摩尔折射率: 113.5699 cm^3
• 极化性: 45.03525 Å^3
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.84
• LOG S: -4.16
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 4