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

• ChemBase编号: 452820
• 分子式: C21H20FN5
• 平均质量: 361.4154032
• 单一同位素质量: 361.17027389
• SMILES: n1n(cc(c1c1ccc(cc1)F)CNCCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)c1nn(cc1CNCCc1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C21H20FN5/c22-18-8-6-16(7-9-18)21-17(12-23-11-10-19-13-24-15-25-19)14-27(26-21)20-4-2-1-3-5-20/h1-9,13-15,23H,10-12H2,(H,24,25)
• InChIKey: FFEVJBIAGLGRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• IUPAC传统名: {[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine
• 别名: N-{[3-(4-fluorophenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-2-(1H-imidazol-4-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 14.453796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.039618067
• LogD (pH = 7.4): 1.6567881
• Log P: 3.7176785
• 摩尔折射率: 104.3929 cm^3
• 极化性: 41.406647 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: 3
• 质子供体: 2
• Log P: 3.24
• LOG S: -3.6
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7