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

• ChemBase编号: 435837
• 分子式: C10H11N5O3
• 平均质量: 249.22604
• 单一同位素质量: 249.08618924
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)c1ncccc1O)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)NC(=O)c1ncccc1O
• InChI: InChI=1S/C10H11N5O3/c1-5(8-13-10(18)15-14-8)12-9(17)7-6(16)3-2-4-11-7/h2-5,16H,1H3,(H,12,17)(H2,13,14,15,18)
• InChIKey: OABCDVPUZNLTQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.4761653
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.26792112
• LogD (pH = 7.4): 4.9265556E-4
• Log P: 0.2724096
• 摩尔折射率: 60.5855 cm^3
• 极化性: 22.753666 Å^3
• 极化表面积: 115.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: -0.5
• LOG S: -1.9
• 极化表面积: 123.76 Å^2
• 可自由旋转的化学键: 3