3-{1-[4-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase编号: 350888
• 分子式: C19H14N6
• 平均质量: 326.35466
• 单一同位素质量: 326.12799448
• SMILES: c1(n(c2ccc(c3nnc([nH]3)C)cc2)ccn1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1c1ccc(cc1)c1nnc([nH]1)C
• InChI: InChI=1S/C19H14N6/c1-13-22-18(24-23-13)15-5-7-17(8-6-15)25-10-9-21-19(25)16-4-2-3-14(11-16)12-20/h2-11H,1H3,(H,22,23,24)
• InChIKey: HFXJGIQIYVVHNZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.684506
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2788086
• LogD (pH = 7.4): 2.6757257
• Log P: 2.6861901
• 摩尔折射率: 127.5429 cm^3
• 极化性: 37.508038 Å^3
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.93
• 极化表面积: 83.18 Å^2
• 可自由旋转的化学键: 3