N-(2,5-difluorophenyl)-2-{4-[5-(1H-pyrazol-3-yl)furan-2-yl]-1H-1,2,3-triazol-1-yl}acetamide

• ChemBase ID: 858610
• Molecular Formular: C17H12F2N6O2
• Molecular Mass: 370.3129864
• Monoisotopic Mass: 370.09898009
• SMILES: c1(nnn(c1)CC(=O)Nc1cc(ccc1F)F)c1oc(c2n[nH]cc2)cc1
• Canonical SMILES: Fc1ccc(c(c1)NC(=O)Cn1nnc(c1)c1ccc(o1)c1cc[nH]n1)F
• InChI: InChI=1S/C17H12F2N6O2/c18-10-1-2-11(19)13(7-10)21-17(26)9-25-8-14(23-24-25)16-4-3-15(27-16)12-5-6-20-22-12/h1-8H,9H2,(H,20,22)(H,21,26)
• InChIKey: CFMZHUHVJDJIDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 11.168668
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.568491
• LogD (pH = 7.4): 2.5684319
• Log P: 2.5685022
• Molar Refractivity: 103.5973 cm^3
• Polarizability: 35.719887 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 101.63 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 2
• Log P: 2.55
• LOG S: -4.08