N-{2-[1-(2H-1,3-benzodioxol-5-ylmethyl)-1H-1,2,4-triazol-5-yl]ethyl}-4-fluorobenzamide

• ChemBase ID: 531804
• Molecular Formular: C19H17FN4O3
• Molecular Mass: 368.3616832
• Monoisotopic Mass: 368.12846864
• SMILES: n1(c(ncn1)CCNC(=O)c1ccc(cc1)F)Cc1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCCc1ncnn1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H17FN4O3/c20-15-4-2-14(3-5-15)19(25)21-8-7-18-22-11-23-24(18)10-13-1-6-16-17(9-13)27-12-26-16/h1-6,9,11H,7-8,10,12H2,(H,21,25)
• InChIKey: GHAMSCFEJFOZRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.761337
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3138766
• LogD (pH = 7.4): 2.3139622
• Log P: 2.3139634
• Molar Refractivity: 107.3455 cm^3
• Polarizability: 35.919384 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.71
• LOG S: -4.2
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 6