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

• ChemBase ID: 864094
• Molecular Formular: C18H16F3N5O2
• Molecular Mass: 391.3471496
• Monoisotopic Mass: 391.12560944
• SMILES: C(c1cc(Oc2c(CNC(=O)CCn3ncnc3)cccn2)ccc1)(F)(F)F
• Canonical SMILES: O=C(CCn1cncn1)NCc1cccnc1Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F3N5O2/c19-18(20,21)14-4-1-5-15(9-14)28-17-13(3-2-7-23-17)10-24-16(27)6-8-26-12-22-11-25-26/h1-5,7,9,11-12H,6,8,10H2,(H,24,27)
• InChIKey: PUYXKIBVZUYJCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3254013
• LogD (pH = 7.4): 2.3257053
• Log P: 2.3257096
• Molar Refractivity: 106.6221 cm^3
• Polarizability: 35.026535 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 13.284053

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.39
• LOG S: -4.75
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 7