N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide

• ChemBase ID: 376790
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCn1nccc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCn1cccn1)C1CCCC1
• InChI: InChI=1S/C20H25N5O3/c1-28-19-14(12-21-18(26)7-10-24-9-4-8-22-24)11-16-17(23-19)13-25(20(16)27)15-5-2-3-6-15/h4,8-9,11,15H,2-3,5-7,10,12-13H2,1H3,(H,21,26)
• InChIKey: NXBFQOMNZFDQFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({6-cyclopentyl-2-methoxy-5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(1H-pyrazol-1-yl)propanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-3-(pyrazol-1-yl)propanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-3-(1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.943206
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9616789
• LogD (pH = 7.4): 0.961814
• Log P: 0.96181583
• Molar Refractivity: 115.0141 cm^3
• Polarizability: 39.392227 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.42
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 7