5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 840517
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c[nH]c(=O)cc2)C1)Cc1ccccc1
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCc2c(C1)c(n[nH]2)Cc1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18-7-6-14(11-20-18)19(25)23-9-8-16-15(12-23)17(22-21-16)10-13-4-2-1-3-5-13/h1-7,11H,8-10,12H2,(H,20,24)(H,21,22)
• InChIKey: NONSPKBPYSZBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{3-benzyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-{3-benzyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl}-1H-pyridin-2-one
• Synonyms: 5-[(3-benzyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)carbonyl]pyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.586975
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.81758165
• LogD (pH = 7.4): 0.8176268
• Log P: 0.8178806
• Molar Refractivity: 96.571 cm^3
• Polarizability: 35.539715 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.56
• LOG S: -2.12
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 3