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

• ChemBase编号: 633132
• 分子式: C12H10N6O2
• 平均质量: 270.2468
• 单一同位素质量: 270.08652359
• SMILES: n1c(oc(n1)CNC(=O)c1[nH]nnc1)c1ccccc1
• Canonical SMILES: O=C(c1cnn[nH]1)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C12H10N6O2/c19-11(9-6-14-18-15-9)13-7-10-16-17-12(20-10)8-4-2-1-3-5-8/h1-6H,7H2,(H,13,19)(H,14,15,18)
• InChIKey: CQEJMBZTAZBWHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.1537595
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.38998014
• LogD (pH = 7.4): -1.419845
• Log P: -0.30527902
• 摩尔折射率: 81.9218 cm^3
• 极化性: 26.000067 Å^3
• 极化表面积: 109.59 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: 2
• Log P: -0.64
• LOG S: -1.93
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4