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

• ChemBase编号: 778108
• 分子式: C20H18N8
• 平均质量: 370.41052
• 单一同位素质量: 370.16544262
• SMILES: c1(nc2c(n1C)cccc2)c1n(ccn1)CCc1nc(n[nH]1)c1ccncc1
• Canonical SMILES: Cn1c2ccccc2nc1c1nccn1CCc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C20H18N8/c1-27-16-5-3-2-4-15(16)23-20(27)19-22-11-13-28(19)12-8-17-24-18(26-25-17)14-6-9-21-10-7-14/h2-7,9-11,13H,8,12H2,1H3,(H,24,25,26)
• InChIKey: QOVONKIOZMJRLU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.020856
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8586473
• LogD (pH = 7.4): 2.9276257
• Log P: 2.9296117
• 摩尔折射率: 137.5384 cm^3
• 极化性: 41.24359 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 2.89
• LOG S: -4.37
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5