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

• ChemBase ID: 709497
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: c12c(n[nH]c2CCN(C(=O)c2cnccc2)C1)Cc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)Cc1ccccc1)c1cccnc1
• InChI: InChI=1S/C19H18N4O/c24-19(15-7-4-9-20-12-15)23-10-8-17-16(13-23)18(22-21-17)11-14-5-2-1-3-6-14/h1-7,9,12H,8,10-11,13H2,(H,21,22)
• InChIKey: GWXAZJJSPJWALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7739068
• LogD (pH = 7.4): 1.779055
• Log P: 1.779121
• Molar Refractivity: 93.6838 cm^3
• Polarizability: 34.80886 Å^3
• Polar Surface Area: 61.88 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: 1.69
• LOG S: -2.96
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 3