N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase编号: 513450
• 分子式: C13H13N7O2
• 平均质量: 299.28802
• 单一同位素质量: 299.11307269
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCc1c(n2cncc2)nccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C13H13N7O2/c21-11(6-10-17-13(22)19-18-10)16-7-9-2-1-3-15-12(9)20-5-4-14-8-20/h1-5,8H,6-7H2,(H,16,21)(H2,17,18,19,22)
• InChIKey: KSIMOIASHKFQIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC传统名: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• 别名: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

理论计算性质

JChem

• Acid pKa: 8.470234
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8379271
• LogD (pH = 7.4): -0.44323954
• Log P: -0.3864738
• 摩尔折射率: 86.9462 cm^3
• 极化性: 28.703854 Å^3
• 极化表面积: 113.3 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: -2.51
• LOG S: -0.55
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 5