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

• ChemBase编号: 698088
• 分子式: C12H11N7O2
• 平均质量: 285.26144
• 单一同位素质量: 285.09742263
• SMILES: n1c([nH]nc1N)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C12H11N7O2/c13-12-15-9(17-19-12)10(20)14-6-8-16-18-11(21-8)7-4-2-1-3-5-7/h1-5H,6H2,(H,14,20)(H3,13,15,17,19)
• InChIKey: HKRZVYHVLQRBFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9301767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.30509344
• LogD (pH = 7.4): -0.41266766
• Log P: -0.30351898
• 摩尔折射率: 86.985 cm^3
• 极化性: 27.155489 Å^3
• 极化表面积: 135.61 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: 6
• 质子供体: 3
• Log P: -1.07
• LOG S: -1.68
• 极化表面积: 135.61 Å^2
• 可自由旋转的化学键: 4