2-methyl-6-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase ID: 368050
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: n12c(=O)n(nc1CCC(c1n(ncn1)CCc1ccccc1)C2)C
• Canonical SMILES: Cn1nc2n(c1=O)CC(CC2)c1ncnn1CCc1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-21-17(24)22-11-14(7-8-15(22)20-21)16-18-12-19-23(16)10-9-13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3
• InChIKey: JMYOTISHDDMSHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-methyl-6-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-methyl-6-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0117686
• LogD (pH = 7.4): 2.0118473
• Log P: 2.0118482
• Molar Refractivity: 101.8413 cm^3
• Polarizability: 33.89594 Å^3
• Polar Surface Area: 66.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.55
• LOG S: -2.41
• Polar Surface Area: 70.53 Å^2
• Rotatable Bonds: 4