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

• ChemBase ID: 512267
• Molecular Formular: C22H19N5O2
• Molecular Mass: 385.41856
• Monoisotopic Mass: 385.15387487
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3nccnc3ccc2)C1)COc1ccccc1
• Canonical SMILES: O=C(c1cccc2c1nccn2)N1CCc2c(C1)c(n[nH]2)COc1ccccc1
• InChI: InChI=1S/C22H19N5O2/c28-22(16-7-4-8-19-21(16)24-11-10-23-19)27-12-9-18-17(13-27)20(26-25-18)14-29-15-5-2-1-3-6-15/h1-8,10-11H,9,12-14H2,(H,25,26)
• InChIKey: OBPGBLRKQHPPCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.231494
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0051696
• LogD (pH = 7.4): 2.0051832
• Log P: 2.00519
• Molar Refractivity: 108.4733 cm^3
• Polarizability: 42.194607 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: 2.07
• LOG S: -3.78
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4