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

• ChemBase编号: 481692
• 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)C1CN(Cc2ncnn2CC)CCC1
• Canonical SMILES: CCn1ncnc1CN1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C17H22N6/c1-2-23-16(18-12-19-23)11-22-9-5-6-13(10-22)17-20-14-7-3-4-8-15(14)21-17/h3-4,7-8,12-13H,2,5-6,9-11H2,1H3,(H,20,21)
• InChIKey: PMKMYWYLASIVMU-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-3-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-{1-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl}-1H-1,3-benzodiazole
• 别名: 2-{1-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-3-yl}-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 12.281862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.04160224
• LogD (pH = 7.4): 1.6791822
• Log P: 1.92089
• 摩尔折射率: 101.7472 cm^3
• 极化性: 35.540283 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: 2.16
• LOG S: -2.3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 4