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

• ChemBase ID: 692995
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: n12c(=O)n(nc1CCC(C(=O)N1CC(C1)c1ccncc1)C2)C
• Canonical SMILES: O=C(C1CCc2n(C1)c(=O)n(n2)C)N1CC(C1)c1ccncc1
• InChI: InChI=1S/C16H19N5O2/c1-19-16(23)21-10-12(2-3-14(21)18-19)15(22)20-8-13(9-20)11-4-6-17-7-5-11/h4-7,12-13H,2-3,8-10H2,1H3
• InChIKey: YOHFWZRDWBKFTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-[3-(pyridin-4-yl)azetidine-1-carbonyl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC Traditional name: 2-methyl-6-[3-(pyridin-4-yl)azetidine-1-carbonyl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• Synonyms: 2-methyl-6-{[3-(4-pyridinyl)-1-azetidinyl]carbonyl}-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): -0.25231287
• LogD (pH = 7.4): -0.13968498
• Log P: -0.13798326
• Molar Refractivity: 83.4077 cm^3
• Polarizability: 31.823723 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -2.37
• LOG S: 0.5
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 2