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

• ChemBase ID: 333931
• Molecular Formular: C18H15FN4O
• Molecular Mass: 322.3363032
• Monoisotopic Mass: 322.12298934
• SMILES: c1(C2(CC2)C(=O)N)nc(nn1c1ccc(cc1)F)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)n1nc(nc1C1(CC1)C(=O)N)c1ccccc1
• InChI: InChI=1S/C18H15FN4O/c19-13-6-8-14(9-7-13)23-17(18(10-11-18)16(20)24)21-15(22-23)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,24)
• InChIKey: HHDBFDMNOIABOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.2635565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7317305
• LogD (pH = 7.4): 3.7317326
• Log P: 3.7317326
• Molar Refractivity: 99.1016 cm^3
• Polarizability: 34.287857 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.61
• LOG S: -3.78
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 4