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

• ChemBase编号: 629168
• 分子式: C22H24ClFN4
• 平均质量: 398.9041632
• 单一同位素质量: 398.16735269
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN(C1CN(CC1)C)C
• Canonical SMILES: CN1CCC(C1)N(Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H24ClFN4/c1-26-12-11-19(15-26)27(2)13-16-14-28(18-9-7-17(24)8-10-18)25-22(16)20-5-3-4-6-21(20)23/h3-10,14,19H,11-13,15H2,1-2H3
• InChIKey: FZYJMLBWFIIACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1893156
• LogD (pH = 7.4): 2.7166839
• Log P: 4.74713
• 摩尔折射率: 113.3335 cm^3
• 极化性: 45.105976 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: 4.28
• LOG S: -4.75
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 5