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

• ChemBase编号: 695368
• 分子式: C15H18N6
• 平均质量: 282.34362
• 单一同位素质量: 282.15929461
• SMILES: n1c([nH]c2c1cccc2)CN1CCC(c2nnc[nH]2)CC1
• Canonical SMILES: c1nnc([nH]1)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H18N6/c1-2-4-13-12(3-1)18-14(19-13)9-21-7-5-11(6-8-21)15-16-10-17-20-15/h1-4,10-11H,5-9H2,(H,18,19)(H,16,17,20)
• InChIKey: BZVSMQBIWAXLBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.697742
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.174772
• LogD (pH = 7.4): 0.3407068
• Log P: 0.58791244
• 摩尔折射率: 82.2461 cm^3
• 极化性: 31.945032 Å^3
• 极化表面积: 73.49 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: 2
• Log P: 1.25
• LOG S: -1.32
• 极化表面积: 73.49 Å^2
• 可自由旋转的化学键: 3