N-(2-fluoro-4-methylphenyl)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 549971
• Molecular Formular: C19H15FN6O2
• Molecular Mass: 378.3598032
• Monoisotopic Mass: 378.12405197
• SMILES: c1(nnn(c1)CC(=O)Nc1c(cc(cc1)C)F)c1cnc(nc1)c1occc1
• Canonical SMILES: O=C(Nc1ccc(cc1F)C)Cn1nnc(c1)c1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H15FN6O2/c1-12-4-5-15(14(20)7-12)23-18(27)11-26-10-16(24-25-26)13-8-21-19(22-9-13)17-3-2-6-28-17/h2-10H,11H2,1H3,(H,23,27)
• InChIKey: MTJVWUJXZZSXQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-fluoro-4-methylphenyl)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide
• IUPAC Traditional name: N-(2-fluoro-4-methylphenyl)-2-{4-[2-(furan-2-yl)pyrimidin-5-yl]-1,2,3-triazol-1-yl}acetamide
• Synonyms: N-(2-fluoro-4-methylphenyl)-2-{4-[2-(2-furyl)pyrimidin-5-yl]-1H-1,2,3-triazol-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.54129
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.9982061
• LogD (pH = 7.4): 2.998177
• Log P: 2.9982073
• Molar Refractivity: 122.1684 cm^3
• Polarizability: 38.502335 Å^3
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.54
• LOG S: -3.27
• Polar Surface Area: 98.73 Å^2
• Rotatable Bonds: 5