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

• ChemBase编号: 776590
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: c1(c2nc3c([nH]2)ccc(c3)C)nnn(c1)C1CCNCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)c1nnn(c1)C1CCNCC1
• InChI: InChI=1S/C15H18N6/c1-10-2-3-12-13(8-10)18-15(17-12)14-9-21(20-19-14)11-4-6-16-7-5-11/h2-3,8-9,11,16H,4-7H2,1H3,(H,17,18)
• InChIKey: UIZAYXCHXXFWJX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.441908
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3707323
• LogD (pH = 7.4): -0.7350498
• Log P: 1.3147422
• 摩尔折射率: 102.1561 cm^3
• 极化性: 32.565002 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: 1.3
• LOG S: -1.36
• 极化表面积: 71.42 Å^2
• 可自由旋转的化学键: 2