N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

• ChemBase ID: 446198
• Molecular Formular: C16H15N5O3
• Molecular Mass: 325.322
• Monoisotopic Mass: 325.11748937
• SMILES: [nH]1c(=O)c(=O)[nH]c2c1cc(C(=O)NCc1n[nH]c3c1CCC3)cc2
• Canonical SMILES: O=C(c1ccc2c(c1)[nH]c(=O)c(=O)[nH]2)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H15N5O3/c22-14(17-7-13-9-2-1-3-10(9)20-21-13)8-4-5-11-12(6-8)19-16(24)15(23)18-11/h4-6H,1-3,7H2,(H,17,22)(H,18,23)(H,19,24)(H,20,21)
• InChIKey: MCGKIFIEKLSTFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dioxo-1,2,3,4-tetrahydroquinoxaline-6-carboxamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
• Synonyms: 2,3-dioxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)-1,2,3,4-tetrahydroquinoxaline-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.031605
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.5877062
• LogD (pH = 7.4): 0.586867
• Log P: 0.58783096
• Molar Refractivity: 89.6008 cm^3
• Polarizability: 31.483196 Å^3
• Polar Surface Area: 115.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 0.5
• LOG S: -2.0
• Polar Surface Area: 123.5 Å^2
• Rotatable Bonds: 3