N'-(4-chloro-2-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)butanediamide

• ChemBase ID: 683432
• Molecular Formular: C13H13ClFN5O2
• Molecular Mass: 325.7260232
• Monoisotopic Mass: 325.07418058
• SMILES: n1c([nH]nc1)CNC(=O)CCC(=O)Nc1c(cc(cc1)Cl)F
• Canonical SMILES: O=C(Nc1ccc(cc1F)Cl)CCC(=O)NCc1ncn[nH]1
• InChI: InChI=1S/C13H13ClFN5O2/c14-8-1-2-10(9(15)5-8)19-13(22)4-3-12(21)16-6-11-17-7-18-20-11/h1-2,5,7H,3-4,6H2,(H,16,21)(H,19,22)(H,17,18,20)
• InChIKey: NAUAJEXDFCMXER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-(4-chloro-2-fluorophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)butanediamide
• IUPAC Traditional name: N'-(4-chloro-2-fluorophenyl)-N-(2H-1,2,4-triazol-3-ylmethyl)succinamide
• Synonyms: N-(4-chloro-2-fluorophenyl)-N'-(1H-1,2,4-triazol-5-ylmethyl)succinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.290788
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6138481
• LogD (pH = 7.4): 0.5634295
• Log P: 0.6146029
• Molar Refractivity: 80.3555 cm^3
• Polarizability: 29.20991 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.57
• LOG S: -3.25
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6