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

• ChemBase编号: 501385
• 分子式: C17H21N7O3
• 平均质量: 371.39374
• 单一同位素质量: 371.17058757
• SMILES: c12n(c(cc(n1)C(=O)NCCc1nc(on1)C1OCCC1)C(C)C)ncn2
• Canonical SMILES: O=C(c1cc(C(C)C)n2c(n1)ncn2)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H21N7O3/c1-10(2)12-8-11(21-17-19-9-20-24(12)17)15(25)18-6-5-14-22-16(27-23-14)13-4-3-7-26-13/h8-10,13H,3-7H2,1-2H3,(H,18,25)
• InChIKey: DWFBCGKKBMZFIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.92176
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.4734493
• LogD (pH = 7.4): 1.4734498
• Log P: 1.47345
• 摩尔折射率: 108.9725 cm^3
• 极化性: 35.668148 Å^3
• 极化表面积: 120.33 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: 8
• 质子供体: 1
• Log P: -0.75
• LOG S: -2.58
• 极化表面积: 120.33 Å^2
• 可自由旋转的化学键: 6