1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase ID: 340584
• Molecular Formular: C13H13FN4O
• Molecular Mass: 260.2669232
• Monoisotopic Mass: 260.10733928
• SMILES: C1(c2n(nc(n2)C)c2ccc(cc2)F)(CC1)C(=O)N
• Canonical SMILES: NC(=O)C1(CC1)c1nc(nn1c1ccc(cc1)F)C
• InChI: InChI=1S/C13H13FN4O/c1-8-16-12(13(6-7-13)11(15)19)18(17-8)10-4-2-9(14)3-5-10/h2-5H,6-7H2,1H3,(H2,15,19)
• InChIKey: OIDUPKKVWRHEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC Traditional name: 1-[2-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• Synonyms: 1-[1-(4-fluorophenyl)-3-methyl-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.870682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8883772
• LogD (pH = 7.4): 1.8883928
• Log P: 1.888393
• Molar Refractivity: 68.3149 cm^3
• Polarizability: 25.822866 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.78
• LOG S: -1.76
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 3