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

• ChemBase编号: 428401
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NC(c1ncnn1CC)CC
• Canonical SMILES: CCC(c1ncnn1CC)NC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C16H19N7O/c1-3-13(15-17-11-18-22(15)4-2)19-16(24)14-10-23(21-20-14)12-8-6-5-7-9-12/h5-11,13H,3-4H2,1-2H3,(H,19,24)
• InChIKey: MSYJCTPVLLEVLT-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)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[1-(2-ethyl-1,2,4-triazol-3-yl)propyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[1-(1-ethyl-1H-1,2,4-triazol-5-yl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.596389
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1253908
• LogD (pH = 7.4): 2.1254048
• Log P: 2.1254296
• 摩尔折射率: 102.1634 cm^3
• 极化性: 34.029926 Å^3
• 极化表面积: 90.52 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: 1
• Log P: 1.17
• LOG S: -2.57
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6