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

• ChemBase编号: 336548
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: c1(c2n(nc1)CCCC2)C(=O)N[C@@H]1[C@@H](N2CCCCC2)COC1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)N[C@H]1COC[C@@H]1N1CCCCC1
• InChI: InChI=1S/C17H26N4O2/c22-17(13-10-18-21-9-5-2-6-15(13)21)19-14-11-23-12-16(14)20-7-3-1-4-8-20/h10,14,16H,1-9,11-12H2,(H,19,22)/t14-,16-/m0/s1
• InChIKey: QRFGWHODWPVAGX-HOCLYGCPSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.770997
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1784838
• LogD (pH = 7.4): 0.5064626
• Log P: 0.93858606
• 摩尔折射率: 100.0556 cm^3
• 极化性: 33.808594 Å^3
• 极化表面积: 59.39 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: 2.1
• LOG S: -3.32
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3