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

• ChemBase编号: 549691
• 分子式: C15H17N7O
• 平均质量: 311.34178
• 单一同位素质量: 311.1494582
• SMILES: c1(n(nnc1)c1ccccc1)C(=O)NC(c1ncnn1CC)C
• Canonical SMILES: CCn1ncnc1C(NC(=O)c1cnnn1c1ccccc1)C
• InChI: InChI=1S/C15H17N7O/c1-3-21-14(16-10-18-21)11(2)19-15(23)13-9-17-20-22(13)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3,(H,19,23)
• InChIKey: ZCMBWVPCCNETOX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.2133465
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1370188
• LogD (pH = 7.4): 1.1370571
• Log P: 1.1370581
• 摩尔折射率: 97.8889 cm^3
• 极化性: 32.19114 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 0.64
• LOG S: -2.02
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 5