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

• ChemBase编号: 710908
• 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)c1nc2c(cc1)cccc2
• Canonical SMILES: Cc1nnn(c1)CCn1cnc(c1c1ccc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/C23H20N6/c1-17-15-29(27-26-17)14-13-28-16-24-22(19-8-3-2-4-9-19)23(28)21-12-11-18-7-5-6-10-20(18)25-21/h2-12,15-16H,13-14H2,1H3
• InChIKey: HCABVNRLNWCTAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinoline
• IUPAC传统名: 2-{3-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-5-phenylimidazol-4-yl}quinoline
• 别名: 2-{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): 4.128282
• LogD (pH = 7.4): 4.2013016
• Log P: 4.2023344
• 摩尔折射率: 123.1776 cm^3
• 极化性: 46.620483 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: 3.29
• LOG S: -4.79
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5