N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 388695
• 分子式: C14H17N3O3
• 平均质量: 275.30308
• 单一同位素质量: 275.12699142
• SMILES: c1(n2c(ccn2)ccc1)C(=O)N([C@@H]1[C@@H](O)COC1)CC
• Canonical SMILES: CCN(C(=O)c1cccc2n1ncc2)[C@H]1COC[C@@H]1O
• InChI: InChI=1S/C14H17N3O3/c1-2-16(12-8-20-9-13(12)18)14(19)11-5-3-4-10-6-7-15-17(10)11/h3-7,12-13,18H,2,8-9H2,1H3/t12-,13-/m0/s1
• InChIKey: GLXXEJBNHVGFQP-STQMWFEESA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-ethyl-N-[(3S,4R)-4-hydroxyoxolan-3-yl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-ethyl-N-[(3S*,4R*)-4-hydroxytetrahydrofuran-3-yl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 13.725772
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.28886172
• LogD (pH = 7.4): 0.28891528
• Log P: 0.28891617
• 摩尔折射率: 84.183 cm^3
• 极化性: 28.44386 Å^3
• 极化表面积: 67.07 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: 4
• 质子供体: 1
• Log P: -0.48
• LOG S: -2.11
• 极化表面积: 67.07 Å^2
• 可自由旋转的化学键: 3