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

• ChemBase ID: 604127
• Molecular Formular: C16H14F2N6O2
• Molecular Mass: 360.3181664
• Monoisotopic Mass: 360.11463016
• SMILES: n1(nnnc1)[C@H](C(=O)NCc1c(Oc2c(cc(cc2)F)F)nccc1)C
• Canonical SMILES: O=C([C@@H](n1cnnn1)C)NCc1cccnc1Oc1ccc(cc1F)F
• InChI: InChI=1S/C16H14F2N6O2/c1-10(24-9-21-22-23-24)15(25)20-8-11-3-2-6-19-16(11)26-14-5-4-12(17)7-13(14)18/h2-7,9-10H,8H2,1H3,(H,20,25)/t10-/m0/s1
• InChIKey: ZWYFLNZXDCWYLK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.1588955
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7030867
• LogD (pH = 7.4): 1.7031345
• Log P: 1.7031419
• Molar Refractivity: 100.2748 cm^3
• Polarizability: 32.532257 Å^3
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.03
• LOG S: -2.71
• Polar Surface Area: 94.82 Å^2
• Rotatable Bonds: 6