N-cyclopentyl-5-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 710495
• Molecular Formular: C27H35N5O2
• Molecular Mass: 461.5991
• Monoisotopic Mass: 461.27907539
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(OC)cccc2cc1)CC(C)C)C(=O)NC1CCCC1
• Canonical SMILES: COc1cccc2c1nc(cc2)CN1CCc2c(C1)c(nn2CC(C)C)C(=O)NC1CCCC1
• InChI: InChI=1S/C27H35N5O2/c1-18(2)15-32-23-13-14-31(16-21-12-11-19-7-6-10-24(34-3)25(19)28-21)17-22(23)26(30-32)27(33)29-20-8-4-5-9-20/h6-7,10-12,18,20H,4-5,8-9,13-17H2,1-3H3,(H,29,33)
• InChIKey: JFBOZTFSULDAKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-5-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-5-[(8-methoxyquinolin-2-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-1-isobutyl-5-[(8-methoxy-2-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.221268
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2700148
• LogD (pH = 7.4): 3.9191835
• Log P: 3.938791
• Molar Refractivity: 145.037 cm^3
• Polarizability: 52.55798 Å^3
• Polar Surface Area: 72.28 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: 4.31
• LOG S: -6.21
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5