2-{[4-(1-ethylpiperidin-3-yl)-1H-1,2,3-triazol-1-yl]methyl}-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 368899
• 分子式: C19H26N6
• 平均质量: 338.44994
• 单一同位素质量: 338.22189486
• SMILES: n1nc(cn1Cc1nc2c([nH]1)cc(c(c2)C)C)C1CN(CCC1)CC
• Canonical SMILES: CCN1CCCC(C1)c1nnn(c1)Cc1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C19H26N6/c1-4-24-7-5-6-15(10-24)18-11-25(23-22-18)12-19-20-16-8-13(2)14(3)9-17(16)21-19/h8-9,11,15H,4-7,10,12H2,1-3H3,(H,20,21)
• InChIKey: PVQPZZKRZCDFDT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.307092
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.37046653
• LogD (pH = 7.4): 1.9436402
• Log P: 3.261682
• 摩尔折射率: 111.1633 cm^3
• 极化性: 39.07605 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.04
• LOG S: -3.26
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4