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

• ChemBase编号: 357317
• 分子式: C21H19ClFN5
• 平均质量: 395.8604632
• 单一同位素质量: 395.13130153
• SMILES: n1c(c(cn1c1ccc(cc1)F)CNCCc1c[nH]nc1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCc1cn[nH]c1
• InChI: InChI=1S/C21H19ClFN5/c22-20-4-2-1-3-19(20)21-16(13-24-10-9-15-11-25-26-12-15)14-28(27-21)18-7-5-17(23)6-8-18/h1-8,11-12,14,24H,9-10,13H2,(H,25,26)
• InChIKey: DPZJQDSJOZMKDZ-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-(1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(1H-pyrazol-4-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 15.520325
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.536528
• LogD (pH = 7.4): 2.6041024
• Log P: 4.714554
• 摩尔折射率: 110.5081 cm^3
• 极化性: 43.252354 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.15
• LOG S: -5.47
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7