5-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 405875
• 分子式: C14H12N6O
• 平均质量: 280.28468
• 单一同位素质量: 280.10725903
• SMILES: n1(c(c2ncc[nH]2)ncc1)c1cc2[nH]c(=O)[nH]c2cc1C
• Canonical SMILES: Cc1cc2[nH]c(=O)[nH]c2cc1n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C14H12N6O/c1-8-6-9-10(19-14(21)18-9)7-11(8)20-5-4-17-13(20)12-15-2-3-16-12/h2-7H,1H3,(H,15,16)(H2,18,19,21)
• InChIKey: CHDIQOIDLZQGQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1H-imidazol-2-yl)-1H-imidazol-1-yl]-6-methyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 5-[2-(1H-imidazol-2-yl)imidazol-1-yl]-6-methyl-1,3-dihydro-1,3-benzodiazol-2-one
• 别名: 5-(1H,1'H-2,2'-biimidazol-1-yl)-6-methyl-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 11.148968
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.5924708
• LogD (pH = 7.4): 1.7040997
• Log P: 1.7058403
• 摩尔折射率: 111.0062 cm^3
• 极化性: 29.02632 Å^3
• 极化表面积: 87.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.97
• LOG S: -2.93
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 2