N-[3-(2-fluorophenyl)propyl]-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase ID: 692212
• Molecular Formular: C17H16FN5O
• Molecular Mass: 325.3402432
• Monoisotopic Mass: 325.13388838
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCCCc2c(F)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)NCCCc1ccccc1F
• InChI: InChI=1S/C17H16FN5O/c18-15-10-4-1-6-12(15)7-5-11-19-17(24)14-9-3-2-8-13(14)16-20-22-23-21-16/h1-4,6,8-10H,5,7,11H2,(H,19,24)(H,20,21,22,23)
• InChIKey: HWTXXGAJDRJBME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1342463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7396803
• LogD (pH = 7.4): 1.326076
• Log P: 2.928527
• Molar Refractivity: 101.5803 cm^3
• Polarizability: 33.291656 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.41
• LOG S: -3.63
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6