N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-3-(5-methyl-1H-1,2,4-triazol-3-yl)propanamide

• ChemBase ID: 517011
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: n1c(n[nH]c1C)CCC(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(CCc1n[nH]c(n1)C)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C18H18FN5O2/c1-12-22-16(24-23-12)8-9-17(25)21-11-13-5-4-10-20-18(13)26-15-7-3-2-6-14(15)19/h2-7,10H,8-9,11H2,1H3,(H,21,25)(H,22,23,24)
• InChIKey: QYVXXZKUMLMIFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.131251
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3165436
• LogD (pH = 7.4): 2.3096218
• Log P: 2.3173943
• Molar Refractivity: 94.8232 cm^3
• Polarizability: 35.32701 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.54
• LOG S: -2.25
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7