N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 743003
• Molecular Formular: C15H15N5O3
• Molecular Mass: 313.3113
• Monoisotopic Mass: 313.11748937
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCCc1n(ncc1)C)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCCc1ccnn1C
• InChI: InChI=1S/C15H15N5O3/c1-20-10(5-7-17-20)4-6-16-13(21)9-2-3-11-12(8-9)19-15(23)14(22)18-11/h2-3,5,7-8H,4,6H2,1H3,(H,16,21)(H,18,22)(H,19,23)
• InChIKey: UZODNABODZUFSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-[2-(2-methylpyrazol-3-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.032086
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.16191405
• LogD (pH = 7.4): -0.16274624
• Log P: -0.16178319
• Molar Refractivity: 97.1692 cm^3
• Polarizability: 30.44132 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.84
• LOG S: -2.08
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 4