4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 697747
• Molecular Formular: C15H13F3N6O3
• Molecular Mass: 382.2973296
• Monoisotopic Mass: 382.10012297
• SMILES: c1(c(cc(o1)C)CNC(=O)c1c(nc(nc1)Cn1ncnc1)O)C(F)(F)F
• Canonical SMILES: Cc1oc(c(c1)CNC(=O)c1cnc(nc1O)Cn1cncn1)C(F)(F)F
• InChI: InChI=1S/C15H13F3N6O3/c1-8-2-9(12(27-8)15(16,17)18)3-21-13(25)10-4-20-11(23-14(10)26)5-24-7-19-6-22-24/h2,4,6-7H,3,5H2,1H3,(H,21,25)(H,20,23,26)
• InChIKey: ICUNXRZJBWAAKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 4-hydroxy-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.771358
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6520436
• LogD (pH = 7.4): 1.6520773
• Log P: 1.6522591
• Molar Refractivity: 99.3195 cm^3
• Polarizability: 30.866098 Å^3
• Polar Surface Area: 118.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.16
• LOG S: -2.98
• Polar Surface Area: 118.96 Å^2
• Rotatable Bonds: 6