N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 617299
• Molecular Formular: C25H32N4O4
• Molecular Mass: 452.54598
• Monoisotopic Mass: 452.24235552
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)Cc1ccc(cc1)OC)C(=O)NC1CCCC1
• Canonical SMILES: COc1ccc(cc1)Cn1nc(c2c1CCN(C2)C(=O)C1COCC1)C(=O)NC1CCCC1
• InChI: InChI=1S/C25H32N4O4/c1-32-20-8-6-17(7-9-20)14-29-22-10-12-28(25(31)18-11-13-33-16-18)15-21(22)23(27-29)24(30)26-19-4-2-3-5-19/h6-9,18-19H,2-5,10-16H2,1H3,(H,26,30)
• InChIKey: ZUUQZBCWFASXRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-cyclopentyl-1-[(4-methoxyphenyl)methyl]-5-(oxolane-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-cyclopentyl-1-(4-methoxybenzyl)-5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.097431
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8145995
• LogD (pH = 7.4): 1.8146
• Log P: 1.8146001
• Molar Refractivity: 136.1606 cm^3
• Polarizability: 47.52941 Å^3
• Polar Surface Area: 85.69 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: 1.4
• LOG S: -4.98
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 5