{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 483578
• 分子式: C23H23ClFN5
• 平均质量: 423.9136232
• 单一同位素质量: 423.16260166
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNC(c1c(n(nc1)C)C)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNC(c1cnn(c1C)C)C
• InChI: InChI=1S/C23H23ClFN5/c1-15(21-13-27-29(3)16(21)2)26-12-17-14-30(19-10-8-18(25)9-11-19)28-23(17)20-6-4-5-7-22(20)24/h4-11,13-15,26H,12H2,1-3H3
• InChIKey: VDFOAHMHSQVYGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[1-(1,5-dimethylpyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(1,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3429682
• LogD (pH = 7.4): 4.007838
• Log P: 5.165705
• 摩尔折射率: 130.5376 cm^3
• 极化性: 46.852867 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.97
• LOG S: -6.66
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6