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

• ChemBase编号: 520628
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2c(C#N)cccc2)CCC1)CC
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H21N5O/c1-2-22-16(19-20-17(22)23)15-8-5-9-21(12-15)11-14-7-4-3-6-13(14)10-18/h3-4,6-7,15H,2,5,8-9,11-12H2,1H3,(H,20,23)
• InChIKey: NKTIMNNYIPKMFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.507609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.79431236
• LogD (pH = 7.4): 2.1145778
• Log P: 2.2437282
• 摩尔折射率: 88.7174 cm^3
• 极化性: 33.71293 Å^3
• 极化表面积: 71.73 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: 0.31
• LOG S: -3.31
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4