N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 513228
• 分子式: C17H15N7O2
• 平均质量: 349.3467
• 单一同位素质量: 349.12872276
• SMILES: n1c(nn2c1nccc2)C(=O)NCCc1nc(no1)Cc1ccccc1
• Canonical SMILES: O=C(c1nn2c(n1)nccc2)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H15N7O2/c25-16(15-21-17-19-8-4-10-24(17)22-15)18-9-7-14-20-13(23-26-14)11-12-5-2-1-3-6-12/h1-6,8,10H,7,9,11H2,(H,18,25)
• InChIKey: KUGZSRILJDKQKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(3-benzyl-1,2,4-oxadiazol-5-yl)ethyl][1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.772896
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.3281863
• LogD (pH = 7.4): 2.3281846
• Log P: 2.3281863
• 摩尔折射率: 105.8423 cm^3
• 极化性: 34.18245 Å^3
• 极化表面积: 111.1 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: 7
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.3
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 6