N-[(4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-yl)methyl]-3-methoxypropanamide

• ChemBase编号: 580617
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(CNC(=O)CCOC)(O)CCC1
• Canonical SMILES: COCCC(=O)NCC1(O)CCCN(CC1)C(=O)c1cnn2c1cccc2
• InChI: InChI=1S/C19H26N4O4/c1-27-12-6-17(24)20-14-19(26)7-4-9-22(11-8-19)18(25)15-13-21-23-10-3-2-5-16(15)23/h2-3,5,10,13,26H,4,6-9,11-12,14H2,1H3,(H,20,24)
• InChIKey: INCWQXNIHNNBBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-yl)methyl]-3-methoxypropanamide
• IUPAC传统名: N-[(4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-yl)methyl]-3-methoxypropanamide
• 别名: N-{[4-hydroxy-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-azepanyl]methyl}-3-methoxypropanamide

理论计算性质

JChem

• Acid pKa: 14.295738
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35489026
• LogD (pH = 7.4): -0.3548798
• Log P: -0.35487962
• 摩尔折射率: 111.6546 cm^3
• 极化性: 38.87491 Å^3
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.43
• LOG S: -2.02
• 极化表面积: 96.17 Å^2
• 可自由旋转的化学键: 6