N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

• ChemBase ID: 837265
• Molecular Formular: C16H13F2N5O3
• Molecular Mass: 361.3029264
• Monoisotopic Mass: 361.09864574
• SMILES: [nH]1c(n[nH]c1=O)CC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(Cc1n[nH]c(=O)[nH]1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H13F2N5O3/c17-11-4-3-10(6-12(11)18)26-15-9(2-1-5-19-15)8-20-14(24)7-13-21-16(25)23-22-13/h1-6H,7-8H2,(H,20,24)(H2,21,22,23,25)
• InChIKey: BSLXKEDXZUDCIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)acetamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.467361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.635555
• LogD (pH = 7.4): 1.6031562
• Log P: 1.6360527
• Molar Refractivity: 85.6714 cm^3
• Polarizability: 32.096333 Å^3
• Polar Surface Area: 104.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.23
• LOG S: -2.95
• Polar Surface Area: 112.76 Å^2
• Rotatable Bonds: 6