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

• ChemBase编号: 582426
• 分子式: C17H22N6
• 平均质量: 310.39678
• 单一同位素质量: 310.19059473
• SMILES: c1(nc2c([nH]1)cccc2)C1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6/c1-2-23-16(18-12-19-23)11-22-9-7-13(8-10-22)17-20-14-5-3-4-6-15(14)21-17/h3-6,12-13H,2,7-11H2,1H3,(H,20,21)
• InChIKey: UOXIKQHIIMEZEY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.38509
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.21302398
• LogD (pH = 7.4): 1.5838546
• Log P: 1.7649825
• 摩尔折射率: 101.9012 cm^3
• 极化性: 35.54044 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: 1.96
• LOG S: -2.13
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4