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

• ChemBase编号: 761415
• 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)CNCCn1nccc1)c1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCCn1cccn1
• InChI: InChI=1S/C21H19ClFN5/c22-20-5-2-1-4-19(20)21-16(14-24-11-13-27-12-3-10-25-27)15-28(26-21)18-8-6-17(23)7-9-18/h1-10,12,15,24H,11,13-14H2
• InChIKey: OUWUEBQHEFMDAK-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-1-yl)ethyl]amine
• IUPAC传统名: {[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6190455
• LogD (pH = 7.4): 3.1333551
• Log P: 4.6268163
• 摩尔折射率: 120.4455 cm^3
• 极化性: 43.25025 Å^3
• 极化表面积: 47.67 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: 5
• 质子供体: 1
• Log P: 4.52
• LOG S: -5.82
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 7