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

• ChemBase编号: 431122
• 分子式: C23H22N6O
• 平均质量: 398.46038
• 单一同位素质量: 398.18550935
• SMILES: n1c(c(n(c1)CCc1n(cnn1)CCOC)c1cc(C#N)ccc1)c1ccccc1
• Canonical SMILES: COCCn1cnnc1CCn1cnc(c1c1cccc(c1)C#N)c1ccccc1
• InChI: InChI=1S/C23H22N6O/c1-30-13-12-28-17-26-27-21(28)10-11-29-16-25-22(19-7-3-2-4-8-19)23(29)20-9-5-6-18(14-20)15-24/h2-9,14,16-17H,10-13H2,1H3
• InChIKey: SREUDSMMJZKXEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4302375
• LogD (pH = 7.4): 2.6630473
• Log P: 2.6672814
• 摩尔折射率: 117.1592 cm^3
• 极化性: 46.089417 Å^3
• 极化表面积: 81.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.49
• 极化表面积: 81.55 Å^2
• 可自由旋转的化学键: 8