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

• ChemBase ID: 411962
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2nc3c(nc2)cccc3)C1)COc1ccccc1
• Canonical SMILES: O=C(c1cnc2c(n1)cccc2)N1CCc2c(C1)c(COc1ccccc1)n[nH]2
• InChI: InChI=1S/C22H19N5O2/c28-22(20-12-23-18-8-4-5-9-19(18)24-20)27-11-10-17-16(13-27)21(26-25-17)14-29-15-6-2-1-3-7-15/h1-9,12H,10-11,13-14H2,(H,25,26)
• InChIKey: HOHZWJCJNJSORV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231479
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3910213
• LogD (pH = 7.4): 2.3910336
• Log P: 2.39104
• Molar Refractivity: 108.1013 cm^3
• Polarizability: 42.198208 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.17
• LOG S: -3.87
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4