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

• ChemBase ID: 681819
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: c12C(=O)N(Cc1nc(c(c2)CNC(=O)CCn1ncnc1)OC)C1CCCC1
• Canonical SMILES: COc1nc2CN(C(=O)c2cc1CNC(=O)CCn1ncnc1)C1CCCC1
• InChI: InChI=1S/C19H24N6O3/c1-28-18-13(9-21-17(26)6-7-24-12-20-11-22-24)8-15-16(23-18)10-25(19(15)27)14-4-2-3-5-14/h8,11-12,14H,2-7,9-10H2,1H3,(H,21,26)
• InChIKey: OHDBQIIKVAFTHS-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-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)-3-(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]-3-(1H-1,2,4-triazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.92287
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.27505124
• LogD (pH = 7.4): 0.27529296
• Log P: 0.27529618
• Molar Refractivity: 114.1882 cm^3
• Polarizability: 38.54406 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.53
• LOG S: -2.86
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 7