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

• ChemBase编号: 506431
• 分子式: C23H26F2N4
• 平均质量: 396.4761464
• 单一同位素质量: 396.21255329
• SMILES: n1(nc(c(c1)CN1CC(CC1)N(C)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C23H26F2N4/c1-16-6-4-5-7-20(16)23-17(13-28-11-10-19(15-28)27(2)3)14-29(26-23)22-9-8-18(24)12-21(22)25/h4-9,12,14,19H,10-11,13,15H2,1-3H3
• InChIKey: ACGKFIPPVJEAOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC传统名: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• 别名: 1-{[1-(2,4-difluorophenyl)-3-(2-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): 1.2206908
• LogD (pH = 7.4): 2.6232347
• Log P: 4.7992086
• 摩尔折射率: 113.7863 cm^3
• 极化性: 44.63995 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: 3
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.68
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5