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

• ChemBase ID: 672428
• Molecular Formular: C18H17F2N5O2
• Molecular Mass: 373.3566864
• Monoisotopic Mass: 373.13503125
• SMILES: n1nc([nH]c1CCC(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1)C
• Canonical SMILES: O=C(CCc1nnc([nH]1)C)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H17F2N5O2/c1-11-23-16(25-24-11)6-7-17(26)22-10-12-3-2-8-21-18(12)27-13-4-5-14(19)15(20)9-13/h2-5,8-9H,6-7,10H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: MHCBGJJUXVOCLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.673906
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2679563
• LogD (pH = 7.4): 1.2687825
• Log P: 1.2689991
• Molar Refractivity: 95.1654 cm^3
• Polarizability: 35.08545 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: 0.71
• LOG S: -5.01
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 7