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

• ChemBase ID: 551172
• Molecular Formular: C20H20N6O
• Molecular Mass: 360.4124
• Monoisotopic Mass: 360.16985929
• SMILES: n1(c(nc(n1)CCc1ccccc1)Cc1c(=O)[nH][nH]c1C)c1ncccc1
• Canonical SMILES: Cc1[nH][nH]c(=O)c1Cc1nc(nn1c1ccccn1)CCc1ccccc1
• InChI: InChI=1S/C20H20N6O/c1-14-16(20(27)24-23-14)13-19-22-17(11-10-15-7-3-2-4-8-15)25-26(19)18-9-5-6-12-21-18/h2-9,12H,10-11,13H2,1H3,(H2,23,24,27)
• InChIKey: KRTNNUHCDBPOEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9341865
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0016937
• LogD (pH = 7.4): 2.897442
• Log P: 3.0032635
• Molar Refractivity: 115.5789 cm^3
• Polarizability: 38.659348 Å^3
• Polar Surface Area: 84.73 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: 3.08
• LOG S: -4.46
• Polar Surface Area: 92.25 Å^2
• Rotatable Bonds: 6