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

• ChemBase编号: 761230
• 分子式: C23H22N6
• 平均质量: 382.46098
• 单一同位素质量: 382.19059473
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2n(cnc2)CC)nc2c(n1C)cccc2
• Canonical SMILES: CCn1cncc1Cn1cnc(c1c1nc2c(n1C)cccc2)c1ccccc1
• InChI: InChI=1S/C23H22N6/c1-3-28-15-24-13-18(28)14-29-16-25-21(17-9-5-4-6-10-17)22(29)23-26-19-11-7-8-12-20(19)27(23)2/h4-13,15-16H,3,14H2,1-2H3
• InChIKey: NZTFBFLGBLAGQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.059103
• LogD (pH = 7.4): 3.5899475
• Log P: 3.6727214
• 摩尔折射率: 124.5502 cm^3
• 极化性: 46.323418 Å^3
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.44
• LOG S: -4.92
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 5