2-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine

• ChemBase ID: 553029
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)c1ncccc1)COc1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(COc1ccccc1)n[nH]2)c1ccccn1
• InChI: InChI=1S/C19H18N4O2/c24-19(17-8-4-5-10-20-17)23-11-9-16-15(12-23)18(22-21-16)13-25-14-6-2-1-3-7-14/h1-8,10H,9,11-13H2,(H,21,22)
• InChIKey: RNWPBHCXIUKEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(phenoxymethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• IUPAC Traditional name: 2-[3-(phenoxymethyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]pyridine
• Synonyms: 3-(phenoxymethyl)-5-(pyridin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231479
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8475034
• LogD (pH = 7.4): 1.8475285
• Log P: 1.8475351
• Molar Refractivity: 94.552 cm^3
• Polarizability: 35.57283 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.53
• LOG S: -2.95
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4