N-{2-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

• ChemBase ID: 478772
• Molecular Formular: C18H23FN4O
• Molecular Mass: 330.3998232
• Monoisotopic Mass: 330.1855896
• SMILES: n1(c(ncn1)CCNC(=O)c1c(F)cccc1)CC1CCCCC1
• Canonical SMILES: O=C(c1ccccc1F)NCCc1ncnn1CC1CCCCC1
• InChI: InChI=1S/C18H23FN4O/c19-16-9-5-4-8-15(16)18(24)20-11-10-17-21-13-22-23(17)12-14-6-2-1-3-7-14/h4-5,8-9,13-14H,1-3,6-7,10-12H2,(H,20,24)
• InChIKey: NYHVVXCWXDVKNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide
• IUPAC Traditional name: N-{2-[2-(cyclohexylmethyl)-1,2,4-triazol-3-yl]ethyl}-2-fluorobenzamide
• Synonyms: N-{2-[1-(cyclohexylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-2-fluorobenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.260635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.080445
• LogD (pH = 7.4): 3.0805383
• Log P: 3.0805402
• Molar Refractivity: 102.711 cm^3
• Polarizability: 34.129097 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.56
• LOG S: -3.8
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6