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

• ChemBase编号: 313371
• 分子式: C21H17N5
• 平均质量: 339.39318
• 单一同位素质量: 339.14839557
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1n(CCc2nc[nH]c2)cnc1c1ccccc1
• InChI: InChI=1S/C21H17N5/c22-12-17-8-4-5-9-19(17)21-20(16-6-2-1-3-7-16)25-15-26(21)11-10-18-13-23-14-24-18/h1-9,13-15H,10-11H2,(H,23,24)
• InChIKey: USVKKDXPAYKIOE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.437748
• LogD (pH = 7.4): 3.385987
• Log P: 3.459338
• 摩尔折射率: 101.1536 cm^3
• 极化性: 40.907974 Å^3
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.73
• LOG S: -4.27
• 极化表面积: 70.29 Å^2
• 可自由旋转的化学键: 5