5-{[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one

• ChemBase ID: 862956
• Molecular Formular: C14H13N5O2
• Molecular Mass: 283.28532
• Monoisotopic Mass: 283.10692468
• SMILES: n1(c(ncn1)Cc1c(=O)[nH]cnc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncnc1Cc1cnc[nH]c1=O
• InChI: InChI=1S/C14H13N5O2/c1-21-12-5-3-2-4-11(12)19-13(16-9-18-19)6-10-7-15-8-17-14(10)20/h2-5,7-9H,6H2,1H3,(H,15,17,20)
• InChIKey: JNPPFHTYASHPPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 5-{[2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-3H-pyrimidin-4-one
• Synonyms: 5-{[1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl}pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.380862
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52326274
• LogD (pH = 7.4): 0.51938
• Log P: 0.5233786
• Molar Refractivity: 77.3367 cm^3
• Polarizability: 29.229336 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.47
• LOG S: -1.67
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 4