5-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 838706
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: c1(c(=O)[nH][nH]c1C)Cc1nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: Cc1[nH][nH]c(=O)c1Cc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C15H17N5O/c1-10-12(15(21)20-17-10)9-14-16-13(18-19-14)8-7-11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,18,19)(H2,17,20,21)
• InChIKey: WLAXHXXVXPPPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 5-methyl-4-{[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]methyl}-1,2-dihydropyrazol-3-one
• Synonyms: 5-methyl-4-{[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]methyl}-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7038255
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.920801
• LogD (pH = 7.4): 1.747126
• Log P: 1.9234927
• Molar Refractivity: 92.748 cm^3
• Polarizability: 29.96313 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.78
• LOG S: -2.79
• Polar Surface Area: 90.22 Å^2
• Rotatable Bonds: 5