2-methyl-5-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-1H-1,3-benzodiazole

• ChemBase编号: 476655
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: n1(c(nc(n1)C(C)C)c1cc2nc([nH]c2cc1)C)c1ncccc1
• Canonical SMILES: CC(c1nn(c(n1)c1ccc2c(c1)nc([nH]2)C)c1ccccn1)C
• InChI: InChI=1S/C18H18N6/c1-11(2)17-22-18(24(23-17)16-6-4-5-9-19-16)13-7-8-14-15(10-13)21-12(3)20-14/h4-11H,1-3H3,(H,20,21)
• InChIKey: NJNJHLQBXALACP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.2903385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3790772
• LogD (pH = 7.4): 3.9816694
• Log P: 4.0008016
• 摩尔折射率: 104.029 cm^3
• 极化性: 36.77693 Å^3
• 极化表面积: 72.28 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: 2.76
• LOG S: -3.88
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 3