N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 785439
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(=O)n(c(cc(n1)C)C)CCNC(=O)c1c(n[nH]c1)c1ccccc1
• Canonical SMILES: Cc1cc(C)n(c(=O)n1)CCNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-12-10-13(2)23(18(25)21-12)9-8-19-17(24)15-11-20-22-16(15)14-6-4-3-5-7-14/h3-7,10-11H,8-9H2,1-2H3,(H,19,24)(H,20,22)
• InChIKey: KKCSARSHBFFLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4,6-dimethyl-2-oxopyrimidin-1-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide
• Synonyms: N-[2-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)ethyl]-3-phenyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.944768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2486715
• LogD (pH = 7.4): 1.2474861
• Log P: 1.2487143
• Molar Refractivity: 96.7868 cm^3
• Polarizability: 36.620506 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -3.14
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 5