N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide

• ChemBase ID: 725560
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1n(c(c(c1C)CCNC(=O)CCc1nc2c(nc1O)cccc2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1nc2ccccc2nc1O)C
• InChI: InChI=1S/C20H25N5O2/c1-4-25-14(3)15(13(2)24-25)11-12-21-19(26)10-9-18-20(27)23-17-8-6-5-7-16(17)22-18/h5-8H,4,9-12H2,1-3H3,(H,21,26)(H,23,27)
• InChIKey: FURPLXIVYCUWCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-3-(3-hydroxyquinoxalin-2-yl)propanamide
• Synonyms: N-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-(3-hydroxy-2-quinoxalinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.039257
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0893204
• LogD (pH = 7.4): 2.0915427
• Log P: 2.0916708
• Molar Refractivity: 114.7093 cm^3
• Polarizability: 40.60215 Å^3
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.32
• LOG S: -3.86
• Polar Surface Area: 92.93 Å^2
• Rotatable Bonds: 7