3-(3-methylphenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}azetidine

• ChemBase ID: 759098
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(n2c(nn1)CCCC2)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)c1nnc2n1CCCC2
• InChI: InChI=1S/C17H20N4O2/c1-12-5-4-6-13(9-12)23-14-10-20(11-14)17(22)16-19-18-15-7-2-3-8-21(15)16/h4-6,9,14H,2-3,7-8,10-11H2,1H3
• InChIKey: SIXQOQCVODDBJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}azetidine
• IUPAC Traditional name: 3-(3-methylphenoxy)-1-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridine-3-carbonyl}azetidine
• Synonyms: 3-{[3-(3-methylphenoxy)azetidin-1-yl]carbonyl}-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6338176
• LogD (pH = 7.4): 1.6338861
• Log P: 1.633887
• Molar Refractivity: 87.7063 cm^3
• Polarizability: 32.443462 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.99
• LOG S: -2.32
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3