N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 700616
• Molecular Formular: C19H16F4N4O
• Molecular Mass: 392.3501528
• Monoisotopic Mass: 392.12602403
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2nnn(c2)Cc2ccccc2C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F4N4O/c1-12-4-2-3-5-14(12)10-27-11-17(25-26-27)18(28)24-9-13-6-15(19(21,22)23)8-16(20)7-13/h2-8,11H,9-10H2,1H3,(H,24,28)
• InChIKey: ICRIVGOWHRXATC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• Synonyms: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.649106
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4633145
• LogD (pH = 7.4): 4.463293
• Log P: 4.4633145
• Molar Refractivity: 107.378 cm^3
• Polarizability: 34.525486 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -6.47
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 5