4-[1-(3-fluorophenyl)-5-(morpholin-2-yl)-1H-1,2,4-triazol-3-yl]benzamide

• ChemBase ID: 715852
• Molecular Formular: C19H18FN5O2
• Molecular Mass: 367.3769232
• Monoisotopic Mass: 367.14445306
• SMILES: c1(nc(nn1c1cc(F)ccc1)c1ccc(C(=O)N)cc1)C1OCCNC1
• Canonical SMILES: Fc1cccc(c1)n1nc(nc1C1CNCCO1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C19H18FN5O2/c20-14-2-1-3-15(10-14)25-19(16-11-22-8-9-27-16)23-18(24-25)13-6-4-12(5-7-13)17(21)26/h1-7,10,16,22H,8-9,11H2,(H2,21,26)
• InChIKey: FCLRGCIHJJUKQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(3-fluorophenyl)-5-(morpholin-2-yl)-1H-1,2,4-triazol-3-yl]benzamide
• IUPAC Traditional name: 4-[1-(3-fluorophenyl)-5-(morpholin-2-yl)-1,2,4-triazol-3-yl]benzamide
• Synonyms: 4-[1-(3-fluorophenyl)-5-morpholin-2-yl-1H-1,2,4-triazol-3-yl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.90222
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.016854718
• LogD (pH = 7.4): 1.7110355
• Log P: 2.177246
• Molar Refractivity: 109.6945 cm^3
• Polarizability: 38.14673 Å^3
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -3.54
• Polar Surface Area: 95.06 Å^2
• Rotatable Bonds: 4