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

• ChemBase编号: 513647
• 分子式: C15H17N7O2
• 平均质量: 327.34118
• 单一同位素质量: 327.14437282
• SMILES: c1(nnn(c1)CCN)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: NCCn1nnc(c1)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H17N7O2/c16-7-9-22-10-12(19-21-22)14(23)17-8-6-13-18-15(24-20-13)11-4-2-1-3-5-11/h1-5,10H,6-9,16H2,(H,17,23)
• InChIKey: OMLFBCRPMGOSGZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.728007
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4908493
• LogD (pH = 7.4): -1.5199549
• Log P: 0.67273444
• 摩尔折射率: 109.4117 cm^3
• 极化性: 32.94462 Å^3
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: -0.27
• LOG S: -2.67
• 极化表面积: 124.75 Å^2
• 可自由旋转的化学键: 7