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

• ChemBase编号: 672692
• 分子式: C14H17N5
• 平均质量: 255.31828
• 单一同位素质量: 255.14839557
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C(n1cnnc1)C(C)C
• Canonical SMILES: CC(C(n1cnnc1)c1nc2c([nH]1)ccc(c2)C)C
• InChI: InChI=1S/C14H17N5/c1-9(2)13(19-7-15-16-8-19)14-17-11-5-4-10(3)6-12(11)18-14/h4-9,13H,1-3H3,(H,17,18)
• InChIKey: KXDKPFGAXVFWPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.135721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6548262
• LogD (pH = 7.4): 2.158097
• Log P: 2.171579
• 摩尔折射率: 75.5065 cm^3
• 极化性: 29.226507 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 1.7
• LOG S: -2.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3