2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine

• ChemBase编号: 831809
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1C(c2nc(no2)C(C)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1c1onc(n1)C(C)C)c1nn2c(n1)nccc2
• InChI: InChI=1S/C16H19N7O2/c1-10(2)12-18-14(25-21-12)11-6-3-4-8-22(11)15(24)13-19-16-17-7-5-9-23(16)20-13/h5,7,9-11H,3-4,6,8H2,1-2H3
• InChIKey: UKRSWKGNYHRNGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• IUPAC传统名: 2-(3-isopropyl-1,2,4-oxadiazol-5-yl)-1-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}piperidine
• 别名: 2-{[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)piperidin-1-yl]carbonyl}[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7225313
• LogD (pH = 7.4): 2.7225313
• Log P: 2.7225313
• 摩尔折射率: 102.4064 cm^3
• 极化性: 33.10609 Å^3
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.26
• LOG S: -2.78
• 极化表面积: 102.31 Å^2
• 可自由旋转的化学键: 3