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

• ChemBase编号: 728266
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: n12c(nnc1nc(cc2)C)C(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: Cc1ccn2c(n1)nnc2C(=O)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C15H17N7O3/c1-9-5-7-22-12(19-20-15(22)17-9)13(23)16-6-4-11-18-14(25-21-11)10-3-2-8-24-10/h5,7,10H,2-4,6,8H2,1H3,(H,16,23)
• InChIKey: PPBCDONCIHRYGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.254503
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.6879169
• LogD (pH = 7.4): -0.687917
• Log P: -0.6879164
• 摩尔折射率: 90.6688 cm^3
• 极化性: 32.04272 Å^3
• 极化表面积: 120.33 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 1
• Log P: -0.99
• LOG S: -2.17
• 极化表面积: 120.33 Å^2