7-methyl-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

• ChemBase编号: 783018
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NC(c1oc(nn1)C(C)C)C
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NC(c1nnc(o1)C(C)C)C
• InChI: InChI=1S/C14H17N7O2/c1-7(2)12-18-19-13(23-12)9(4)16-11(22)10-17-20-14-15-8(3)5-6-21(10)14/h5-7,9H,1-4H3,(H,16,22)
• InChIKey: NOROBGNXGPFEPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-N-{1-[5-(propan-2-yl)-1,3,4-oxadiazol-2-yl]ethyl}-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
• 别名: N-[1-(5-isopropyl-1,3,4-oxadiazol-2-yl)ethyl]-7-methyl[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.93779
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8554954
• LogD (pH = 7.4): -0.85549605
• Log P: -0.855495
• 摩尔折射率: 86.0508 cm^3
• 极化性: 30.104641 Å^3
• 极化表面积: 111.1 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: 7
• 质子供体: 1
• Log P: 0.39
• LOG S: -1.83
• 极化表面积: 111.1 Å^2
• 可自由旋转的化学键: 4