N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide

• ChemBase ID: 513973
• Molecular Formular: C19H20ClN5O2
• Molecular Mass: 385.8474
• Monoisotopic Mass: 385.13055259
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)NCc1c(n[nH]c1)c1ccc(cc1)Cl
• Canonical SMILES: O=C(CCn1c(C)cc(nc1=O)C)NCc1c[nH]nc1c1ccc(cc1)Cl
• InChI: InChI=1S/C19H20ClN5O2/c1-12-9-13(2)25(19(27)23-12)8-7-17(26)21-10-15-11-22-24-18(15)14-3-5-16(20)6-4-14/h3-6,9,11H,7-8,10H2,1-2H3,(H,21,26)(H,22,24)
• InChIKey: SFDSZDLHAZQFQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanamide
• IUPAC Traditional name: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanamide
• Synonyms: N-{[3-(4-chlorophenyl)-1H-pyrazol-4-yl]methyl}-3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.296262
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8328108
• LogD (pH = 7.4): 1.8329229
• Log P: 1.8329244
• Molar Refractivity: 105.643 cm^3
• Polarizability: 40.54075 Å^3
• Polar Surface Area: 90.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.7
• Polar Surface Area: 92.67 Å^2
• Rotatable Bonds: 6