1-[(2-fluorophenyl)methyl]-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 443126
• Molecular Formular: C18H16F4N6O
• Molecular Mass: 408.3528528
• Monoisotopic Mass: 408.13217204
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCc1nc(C(F)(F)F)cc(n1)C
• Canonical SMILES: Cc1nc(CCNC(=O)c2nnn(c2)Cc2ccccc2F)nc(c1)C(F)(F)F
• InChI: InChI=1S/C18H16F4N6O/c1-11-8-15(18(20,21)22)25-16(24-11)6-7-23-17(29)14-10-28(27-26-14)9-12-4-2-3-5-13(12)19/h2-5,8,10H,6-7,9H2,1H3,(H,23,29)
• InChIKey: KNQDWJPEJPTGKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-fluorophenyl)methyl]-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: 1-[(2-fluorophenyl)methyl]-N-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1,2,3-triazole-4-carboxamide
• Synonyms: 1-(2-fluorobenzyl)-N-{2-[4-methyl-6-(trifluoromethyl)-2-pyrimidinyl]ethyl}-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.716968
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.0084252
• LogD (pH = 7.4): 3.0084243
• Log P: 3.0084436
• Molar Refractivity: 107.4307 cm^3
• Polarizability: 34.726555 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -6.43
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 6