3-{1-[2-(1H-imidazol-4-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}-2-methoxyquinoline

• ChemBase编号: 464014
• 分子式: C24H21N5O
• 平均质量: 395.45644
• 单一同位素质量: 395.17461032
• SMILES: c1(c2c(ncn2CCc2nc[nH]c2)c2ccccc2)c(nc2c(c1)cccc2)OC
• Canonical SMILES: COc1nc2ccccc2cc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C24H21N5O/c1-30-24-20(13-18-9-5-6-10-21(18)28-24)23-22(17-7-3-2-4-8-17)27-16-29(23)12-11-19-14-25-15-26-19/h2-10,13-16H,11-12H2,1H3,(H,25,26)
• InChIKey: MXGRVIORDRSPKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434419
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2313728
• LogD (pH = 7.4): 4.12539
• Log P: 4.197683
• 摩尔折射率: 116.13 cm^3
• 极化性: 48.25472 Å^3
• 极化表面积: 68.62 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: 1
• Log P: 3.51
• LOG S: -5.08
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6