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

• ChemBase编号: 532459
• 分子式: C24H21N5
• 平均质量: 379.45704
• 单一同位素质量: 379.1796957
• SMILES: n1c(c(n(c1)CCc1nc2c([nH]1)c(ccc2)C)c1cnccc1)c1ccccc1
• Canonical SMILES: Cc1cccc2c1[nH]c(n2)CCn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C24H21N5/c1-17-7-5-11-20-22(17)28-21(27-20)12-14-29-16-26-23(18-8-3-2-4-9-18)24(29)19-10-6-13-25-15-19/h2-11,13,15-16H,12,14H2,1H3,(H,27,28)
• InChIKey: NNOZSTIZIQMYBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-2-{2-[4-phenyl-5-(pyridin-3-yl)-1H-imidazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 4-methyl-2-{2-[4-phenyl-5-(pyridin-3-yl)imidazol-1-yl]ethyl}-3H-1,3-benzodiazole
• 别名: 7-methyl-2-[2-(4-phenyl-5-pyridin-3-yl-1H-imidazol-1-yl)ethyl]-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.797462
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1162703
• LogD (pH = 7.4): 4.2290483
• Log P: 4.2954135
• 摩尔折射率: 114.1212 cm^3
• 极化性: 47.546535 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.35
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5