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

• ChemBase编号: 444344
• 分子式: C17H21N7O2
• 平均质量: 355.39434
• 单一同位素质量: 355.17567295
• SMILES: c12n(c(cc(n1)C(=O)N(CCc1nc(on1)C1CC1)C)C(C)C)ncn2
• Canonical SMILES: CN(C(=O)c1cc(C(C)C)n2c(n1)ncn2)CCc1noc(n1)C1CC1
• InChI: InChI=1S/C17H21N7O2/c1-10(2)13-8-12(20-17-18-9-19-24(13)17)16(25)23(3)7-6-14-21-15(26-22-14)11-4-5-11/h8-11H,4-7H2,1-3H3
• InChIKey: UXXNBNPOOOBCNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.104018
• LogD (pH = 7.4): 2.1040187
• Log P: 2.1040187
• 摩尔折射率: 107.5287 cm^3
• 极化性: 34.854073 Å^3
• 极化表面积: 102.31 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: 0
• Log P: -0.88
• LOG S: -2.35
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 6