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

• ChemBase ID: 380825
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)C(n1ncnc1)C)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)C(n1cncn1)C)C1CCCC1
• InChI: InChI=1S/C19H24N6O3/c1-12(25-11-20-10-22-25)17(26)21-8-13-7-15-16(23-18(13)28-2)9-24(19(15)27)14-5-3-4-6-14/h7,10-12,14H,3-6,8-9H2,1-2H3,(H,21,26)
• InChIKey: WWHXNYJGCMNLGG-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)-2-(1H-1,2,4-triazol-1-yl)propanamide
• IUPAC Traditional name: N-({6-cyclopentyl-2-methoxy-5-oxo-7H-pyrrolo[3,4-b]pyridin-3-yl}methyl)-2-(1,2,4-triazol-1-yl)propanamide
• Synonyms: N-[(6-cyclopentyl-2-methoxy-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methyl]-2-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.390514
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.60685414
• LogD (pH = 7.4): 0.6070448
• Log P: 0.6070477
• Molar Refractivity: 113.9827 cm^3
• Polarizability: 38.543594 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.3
• LOG S: -3.06
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 6