8-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinoline

• ChemBase编号: 672703
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: c1(c(ncn1CCn1c(ncc1)C)c1ccccc1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nccn1CCn1cnc(c1c1cccc2c1nccc2)c1ccccc1
• InChI: InChI=1S/C24H21N5/c1-18-25-13-14-28(18)15-16-29-17-27-23(20-7-3-2-4-8-20)24(29)21-11-5-9-19-10-6-12-26-22(19)21/h2-14,17H,15-16H2,1H3
• InChIKey: QUAOCWFJYFWNKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinoline
• IUPAC传统名: 8-{3-[2-(2-methylimidazol-1-yl)ethyl]-5-phenylimidazol-4-yl}quinoline
• 别名: 8-{1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}quinoline

理论计算性质

JChem

• 摩尔折射率: 113.9899 cm^3
• 极化性: 47.56023 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6884296
• LogD (pH = 7.4): 3.6232474
• Log P: 3.8664002

Provided by Chembridge

• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 3.43
• LOG S: -4.9