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

• ChemBase编号: 559916
• 分子式: C20H17N7
• 平均质量: 355.39588
• 单一同位素质量: 355.15454358
• SMILES: c1(c2n(c3ccc(c4nnc([nH]4)C)cc3)ccn2)nc2c(n1C)cccc2
• Canonical SMILES: Cc1nnc([nH]1)c1ccc(cc1)n1ccnc1c1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H17N7/c1-13-22-18(25-24-13)14-7-9-15(10-8-14)27-12-11-21-19(27)20-23-16-5-3-4-6-17(16)26(20)2/h3-12H,1-2H3,(H,22,24,25)
• InChIKey: UGSTYZDREJQMKC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.681985
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6785378
• LogD (pH = 7.4): 2.7168305
• Log P: 2.717573
• 摩尔折射率: 145.5939 cm^3
• 极化性: 41.0912 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -4.29
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3