N-[(3R,4R)-3-hydroxypiperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 824550
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: c1(c2n(nc1)CCCC2)C(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C13H20N4O2/c18-12-8-14-5-4-10(12)16-13(19)9-7-15-17-6-2-1-3-11(9)17/h7,10,12,14,18H,1-6,8H2,(H,16,19)/t10-,12-/m1/s1
• InChIKey: LUXFXCIFKVTYNB-ZYHUDNBSSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.652763
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.035284
• LogD (pH = 7.4): -2.8657844
• Log P: -0.8779948
• 摩尔折射率: 82.7331 cm^3
• 极化性: 27.119928 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.6
• LOG S: -1.93
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 2