4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 630117
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c12c(n(nc1C(C)C)C)NC(=O)CC2c1cc2c(cc1OC)CCC2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1c(nn2C)C(C)C
• InChI: InChI=1S/C20H25N3O2/c1-11(2)19-18-15(10-17(24)21-20(18)23(3)22-19)14-8-12-6-5-7-13(12)9-16(14)25-4/h8-9,11,15H,5-7,10H2,1-4H3,(H,21,24)
• InChIKey: LQDUNWSXNZJDGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 3-isopropyl-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 3-isopropyl-4-(6-methoxy-2,3-dihydro-1H-inden-5-yl)-1-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2658415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6792028
• LogD (pH = 7.4): 3.6794953
• Log P: 3.6794996
• Molar Refractivity: 110.1235 cm^3
• Polarizability: 37.081963 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -4.33
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 3