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

• ChemBase编号: 492175
• 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)CNCCc1c([nH]nc1C)C)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H23ClFN5/c1-15-20(16(2)28-27-15)11-12-26-13-17-14-30(19-9-7-18(25)8-10-19)29-23(17)21-5-3-4-6-22(21)24/h3-10,14,26H,11-13H2,1-2H3,(H,27,28)
• InChIKey: LYBUGUDOPSNIAZ-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}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 16.281256
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8651093
• LogD (pH = 7.4): 2.9297347
• Log P: 5.0454855
• 摩尔折射率: 120.2493 cm^3
• 极化性: 46.777912 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.57
• LOG S: -6.36
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7