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

• ChemBase编号: 844425
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1(c(=O)n(nc1C1CCNCC1)Cc1c(C#N)cccc1)CC
• Canonical SMILES: N#Cc1ccccc1Cn1nc(n(c1=O)CC)C1CCNCC1
• InChI: InChI=1S/C17H21N5O/c1-2-21-16(13-7-9-19-10-8-13)20-22(17(21)23)12-15-6-4-3-5-14(15)11-18/h3-6,13,19H,2,7-10,12H2,1H3
• InChIKey: AFNUMTPTDRTVIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2936925
• LogD (pH = 7.4): -0.640294
• Log P: 1.9284489
• 摩尔折射率: 88.4734 cm^3
• 极化性: 33.712597 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: 1.28
• LOG S: -2.83
• 极化表面积: 75.64 Å^2
• 可自由旋转的化学键: 4