N-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 400617
• Molecular Formular: C15H12F2N6O2
• Molecular Mass: 346.2915864
• Monoisotopic Mass: 346.09898009
• SMILES: c1(c(nc(nc1)Cn1ncnc1)O)C(=O)NCc1cc(c(cc1)F)F
• Canonical SMILES: O=C(c1cnc(nc1O)Cn1cncn1)NCc1ccc(c(c1)F)F
• InChI: InChI=1S/C15H12F2N6O2/c16-11-2-1-9(3-12(11)17)4-20-14(24)10-5-19-13(22-15(10)25)6-23-8-18-7-21-23/h1-3,5,7-8H,4,6H2,(H,20,24)(H,19,22,25)
• InChIKey: VZMRQPCNVGAXEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[(3,4-difluorophenyl)methyl]-4-hydroxy-2-(1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: N-(3,4-difluorobenzyl)-4-hydroxy-2-(1H-1,2,4-triazol-1-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.775569
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.8555402
• LogD (pH = 7.4): 1.8555754
• Log P: 1.8557557
• Molar Refractivity: 96.238 cm^3
• Polarizability: 30.306293 Å^3
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.58
• LOG S: -2.22
• Polar Surface Area: 105.82 Å^2
• Rotatable Bonds: 5