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

• ChemBase编号: 401591
• 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)C1CCN(Cc2c(C#N)cccc2)CC1)CC
• Canonical SMILES: N#Cc1ccccc1CN1CCC(CC1)c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C17H21N5O/c1-2-22-16(19-20-17(22)23)13-7-9-21(10-8-13)12-15-6-4-3-5-14(15)11-18/h3-6,13H,2,7-10,12H2,1H3,(H,20,23)
• InChIKey: BZFKBDVCWPYGIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methyl}benzonitrile
• 别名: 2-{[4-(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: 10.511466
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14670603
• LogD (pH = 7.4): 1.5729032
• Log P: 2.0878208
• 摩尔折射率: 88.8714 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: 0.21
• LOG S: -3.23
• 极化表面积: 77.71 Å^2
• 可自由旋转的化学键: 4