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

• ChemBase编号: 823702
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NC(c1n[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C15H17N7O2/c1-10(13-17-15(24)20-19-13)16-14(23)12-9-22(21-18-12)8-7-11-5-3-2-4-6-11/h2-6,9-10H,7-8H2,1H3,(H,16,23)(H2,17,19,20,24)
• InChIKey: OOHAHAVFVXIKOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.382266
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.2032394
• LogD (pH = 7.4): 1.164118
• Log P: 1.2037659
• 摩尔折射率: 97.3895 cm^3
• 极化性: 32.022324 Å^3
• 极化表面积: 113.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.83
• LOG S: -2.19
• 极化表面积: 121.35 Å^2
• 可自由旋转的化学键: 6