N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

• ChemBase编号: 489213
• 分子式: C13H13N7O
• 平均质量: 283.28862
• 单一同位素质量: 283.11815807
• SMILES: c1(C(=O)NC(c2ccc(n3ncnc3)cc2)C)[nH]nnc1
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)NC(=O)c1cnn[nH]1
• InChI: InChI=1S/C13H13N7O/c1-9(17-13(21)12-6-15-19-18-12)10-2-4-11(5-3-10)20-8-14-7-16-20/h2-9H,1H3,(H,17,21)(H,15,18,19)
• InChIKey: RYBDIBLGEWFHCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide
• IUPAC传统名: N-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}-3H-1,2,3-triazole-4-carboxamide
• 别名: N-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.153998
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.34645733
• LogD (pH = 7.4): -0.68320316
• Log P: 0.43121845
• 摩尔折射率: 78.5222 cm^3
• 极化性: 28.59904 Å^3
• 极化表面积: 101.38 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: 5
• 质子供体: 2
• Log P: 0.41
• LOG S: -1.62
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4