5,6-dimethyl-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 609328
• 分子式: C16H20N6
• 平均质量: 296.3702
• 单一同位素质量: 296.17494467
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1cc2[nH]c(nc2cc1C)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C16H20N6/c1-10-7-13-14(8-11(10)2)19-16(18-13)15-9-22(21-20-15)12-3-5-17-6-4-12/h7-9,12,17H,3-6H2,1-2H3,(H,18,19)
• InChIKey: QZHBFWTXMDBNOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-[1-(piperidin-4-yl)-1H-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 5,6-dimethyl-2-[1-(piperidin-4-yl)-1,2,3-triazol-4-yl]-1H-1,3-benzodiazole
• 别名: 5,6-dimethyl-2-(1-piperidin-4-yl-1H-1,2,3-triazol-4-yl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 10.564887
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.86948836
• LogD (pH = 7.4): -0.22153631
• Log P: 1.8895468
• 摩尔折射率: 107.1973 cm^3
• 极化性: 34.329197 Å^3
• 极化表面积: 71.42 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -1.86
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2