3-(3-hydroxyquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide

• ChemBase ID: 625477
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1c(c(nc2c1cccc2)CCC(=O)NC1Cc2c([nH]nc2)CC1)O
• Canonical SMILES: O=C(NC1CCc2c(C1)cn[nH]2)CCc1nc2ccccc2nc1O
• InChI: InChI=1S/C18H19N5O2/c24-17(20-12-5-6-13-11(9-12)10-19-23-13)8-7-16-18(25)22-15-4-2-1-3-14(15)21-16/h1-4,10,12H,5-9H2,(H,19,23)(H,20,24)(H,22,25)
• InChIKey: YZPOMNFRDQZDGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide
• IUPAC Traditional name: 3-(3-hydroxyquinoxalin-2-yl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide
• Synonyms: 3-(3-hydroxy-2-quinoxalinyl)-N-(4,5,6,7-tetrahydro-1H-indazol-5-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.036963
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.5884438
• LogD (pH = 7.4): 1.5884727
• Log P: 1.5885732
• Molar Refractivity: 92.6158 cm^3
• Polarizability: 36.429317 Å^3
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.1
• LOG S: -3.45
• Polar Surface Area: 103.79 Å^2
• Rotatable Bonds: 4