N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide

• ChemBase ID: 737136
• Molecular Formular: C16H14F2N6O2
• Molecular Mass: 360.3181664
• Monoisotopic Mass: 360.11463016
• SMILES: n1nn(cn1)CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=C(CCn1cnnn1)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C16H14F2N6O2/c17-13-4-3-12(8-14(13)18)26-16-11(2-1-6-19-16)9-20-15(25)5-7-24-10-21-22-23-24/h1-4,6,8,10H,5,7,9H2,(H,20,25)
• InChIKey: IGDZSCLYEOZNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1H-1,2,3,4-tetrazol-1-yl)propanamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-3-(1,2,3,4-tetrazol-1-yl)propanamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)-3-pyridinyl]methyl}-3-(1H-tetrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.365511
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3713254
• LogD (pH = 7.4): 1.3713893
• Log P: 1.3713905
• Molar Refractivity: 100.4803 cm^3
• Polarizability: 32.530533 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.72
• LOG S: -3.72
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 7