N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 827694
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCN1C(=O)OCCC1
• Canonical SMILES: O=C1OCCCN1CCNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C14H20N4O3/c19-13(11-10-16-18-7-2-1-4-12(11)18)15-5-8-17-6-3-9-21-14(17)20/h10H,1-9H2,(H,15,19)
• InChIKey: HLJSMBORISMBPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-[2-(2-oxo-1,3-oxazinan-3-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.702509
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.07823193
• LogD (pH = 7.4): -0.07819415
• Log P: -0.07819348
• 摩尔折射率: 88.2899 cm^3
• 极化性: 28.77108 Å^3
• 极化表面积: 76.46 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: 4
• 质子供体: 1
• Log P: 0.38
• LOG S: -1.66
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 4