5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 384347
• Molecular Formular: C23H29ClN4O3
• Molecular Mass: 444.95436
• Monoisotopic Mass: 444.19281849
• SMILES: c12c(nn(c1CCN(C(=O)C1(c3ccc(cc3)Cl)CCC1)C2)C)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1nn(c2c1CN(CC2)C(=O)C1(CCC1)c1ccc(cc1)Cl)C
• InChI: InChI=1S/C23H29ClN4O3/c1-27-19-9-13-28(15-18(19)20(26-27)21(29)25-12-4-14-31-2)22(30)23(10-3-11-23)16-5-7-17(24)8-6-16/h5-8H,3-4,9-15H2,1-2H3,(H,25,29)
• InChIKey: GNWHFOBNDOKXMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-methoxypropyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-[1-(4-chlorophenyl)cyclobutanecarbonyl]-N-(3-methoxypropyl)-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-{[1-(4-chlorophenyl)cyclobutyl]carbonyl}-N-(3-methoxypropyl)-1-methyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 1
• Log P: 3.54
• LOG S: -5.66

JChem

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.003704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.291963
• LogD (pH = 7.4): 2.2919638
• Log P: 2.2919638
• Molar Refractivity: 131.9858 cm^3
• Polarizability: 45.775093 Å^3
• Polar Surface Area: 76.46 Å^2