3-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase编号: 498209
• 分子式: C23H21N5
• 平均质量: 367.44634
• 单一同位素质量: 367.1796957
• SMILES: n1c(c(n(c1)CCc1c([nH]nc1C)C)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: N#Cc1cccc(c1)c1n(cnc1c1ccccc1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C23H21N5/c1-16-21(17(2)27-26-16)11-12-28-15-25-22(19-8-4-3-5-9-19)23(28)20-10-6-7-18(13-20)14-24/h3-10,13,15H,11-12H2,1-2H3,(H,26,27)
• InChIKey: MSVSOMWYVMHCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC传统名: 3-{3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-phenylimidazol-4-yl}benzonitrile
• 别名: 3-{1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 16.232891
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.942887
• LogD (pH = 7.4): 4.1788225
• Log P: 4.1831
• 摩尔折射率: 112.2052 cm^3
• 极化性: 44.42021 Å^3
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -5.08
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5