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

• ChemBase ID: 580617
• Molecular Formular: C19H26N4O4
• Molecular Mass: 374.43414
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-yl)methyl]-3-methoxypropanamide
• IUPAC Traditional name: N-[(4-hydroxy-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}azepan-4-yl)methyl]-3-methoxypropanamide
• Synonyms: N-{[4-hydroxy-1-(pyrazolo[1,5-a]pyridin-3-ylcarbonyl)-4-azepanyl]methyl}-3-methoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.295738
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.35489026
• LogD (pH = 7.4): -0.3548798
• Log P: -0.35487962
• Molar Refractivity: 111.6546 cm^3
• Polarizability: 38.87491 Å^3
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.43
• LOG S: -2.02
• Polar Surface Area: 96.17 Å^2
• Rotatable Bonds: 6