N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 650514
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cc(=O)[nH]c(=O)[nH]1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-3-12-10(2)15(22(21-12)11-7-5-4-6-8-11)20-16(24)13-9-14(23)19-17(25)18-13/h4-9H,3H2,1-2H3,(H,20,24)(H2,18,19,23,25)
• InChIKey: ISMJIJKRBSVRSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.281145
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.7268264
• LogD (pH = 7.4): 1.7214644
• Log P: 1.7270743
• Molar Refractivity: 93.4265 cm^3
• Polarizability: 34.6556 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: 0.71
• LOG S: -2.28
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 4