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

• ChemBase ID: 707992
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)c1c(=O)[nH]c(=O)[nH]c1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C17H17N5O3/c1-10(20-15(23)14-8-18-17(25)21-16(14)24)13-9-19-22(11(13)2)12-6-4-3-5-7-12/h3-10H,1-2H3,(H,20,23)(H2,18,21,24,25)
• InChIKey: DAOHNJWAGVSXOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974603
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5748754
• LogD (pH = 7.4): 0.5638296
• Log P: 0.57511353
• Molar Refractivity: 91.3053 cm^3
• Polarizability: 34.73829 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: 0.77
• LOG S: -2.33
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 4