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

• ChemBase ID: 726795
• Molecular Formular: C25H30N6O3
• Molecular Mass: 462.5441
• Monoisotopic Mass: 462.23793885
• SMILES: c1(c2c(n(n1)CCC(C)C)CCN(C(=O)c1c3nccnc3ccc1)C2)C(=O)N1CCOCC1
• Canonical SMILES: CC(CCn1nc(c2c1CCN(C2)C(=O)c1cccc2c1nccn2)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C25H30N6O3/c1-17(2)6-11-31-21-7-10-30(24(32)18-4-3-5-20-22(18)27-9-8-26-20)16-19(21)23(28-31)25(33)29-12-14-34-15-13-29/h3-5,8-9,17H,6-7,10-16H2,1-2H3
• InChIKey: USDSDTSTXBEKLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.5568483
• LogD (pH = 7.4): 1.5568525
• Log P: 1.5568526
• Molar Refractivity: 139.1322 cm^3
• Polarizability: 49.394863 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 4
• H Acceptors: 7
• H Donor: 0
• Log P: 1.53
• LOG S: -4.38