N-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]quinoline-2-carboxamide

• ChemBase编号: 548678
• 分子式: C13H11N5O2
• 平均质量: 269.25874
• 单一同位素质量: 269.09127462
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(c1ccc2c(n1)cccc2)NCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H11N5O2/c19-12(14-7-11-16-13(20)18-17-11)10-6-5-8-3-1-2-4-9(8)15-10/h1-6H,7H2,(H,14,19)(H2,16,17,18,20)
• InChIKey: NDLLSGVTXDGBCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.413576
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.7320435
• LogD (pH = 7.4): 0.69551504
• Log P: 0.73253775
• 摩尔折射率: 70.1889 cm^3
• 极化性: 27.660696 Å^3
• 极化表面积: 95.48 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: 4
• 质子供体: 3
• Log P: -0.48
• LOG S: -2.06
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 3