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

• ChemBase编号: 427102
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c1(c(ncn1CCn1nnc(c1)C)c1ccccc1)c1cc2c(nc1)cccc2
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1c1cnc2c(c1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H20N6/c1-17-15-29(27-26-17)12-11-28-16-25-22(18-7-3-2-4-8-18)23(28)20-13-19-9-5-6-10-21(19)24-14-20/h2-10,13-16H,11-12H2,1H3
• InChIKey: AGBRILREBKBSHF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6253026
• LogD (pH = 7.4): 3.8133392
• Log P: 3.816484
• 摩尔折射率: 123.5496 cm^3
• 极化性: 46.61594 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.61
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5