N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 604286
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)NCCc1[nH]c(=O)cc(n1)C
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)NCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C18H19N5O2/c1-11-3-5-13(6-4-11)14-10-15(23-22-14)18(25)19-8-7-16-20-12(2)9-17(24)21-16/h3-6,9-10H,7-8H2,1-2H3,(H,19,25)(H,22,23)(H,20,21,24)
• InChIKey: IWKHMFCJXIHBCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)ethyl]-5-(4-methylphenyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)ethyl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.031892
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.4494205
• LogD (pH = 7.4): 1.4402999
• Log P: 1.4495748
• Molar Refractivity: 96.7125 cm^3
• Polarizability: 36.542255 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.71
• LOG S: -2.27
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 5