2-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide

• ChemBase编号: 467798
• 分子式: C12H15N5O3
• 平均质量: 277.2792
• 单一同位素质量: 277.11748937
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1c(nccc1)OCC)C
• Canonical SMILES: CCOc1ncccc1C(=O)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C12H15N5O3/c1-3-20-11-8(5-4-6-13-11)10(18)14-7(2)9-15-12(19)17-16-9/h4-7H,3H2,1-2H3,(H,14,18)(H2,15,16,17,19)
• InChIKey: DQEYPCGANIOGQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
• IUPAC传统名: 2-ethoxy-N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]pyridine-3-carboxamide
• 别名: 2-ethoxy-N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]nicotinamide

理论计算性质

JChem

• Acid pKa: 8.382442
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.33313224
• LogD (pH = 7.4): 0.29408622
• Log P: 0.3337188
• 摩尔折射率: 70.5019 cm^3
• 极化性: 26.458208 Å^3
• 极化表面积: 104.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.24
• LOG S: -2.33
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 5