2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 479969
• Molecular Formular: C17H18FN7O
• Molecular Mass: 355.3695232
• Monoisotopic Mass: 355.15568645
• SMILES: n1(nc(nn1)c1ccc(cc1)F)CC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1nnn(n1)CC(=O)N1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C17H18FN7O/c18-14-5-3-12(4-6-14)17-21-23-25(22-17)11-16(26)24-9-1-2-13(10-24)15-7-8-19-20-15/h3-8,13H,1-2,9-11H2,(H,19,20)
• InChIKey: DGNIGASBSPEOOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(4-fluorophenyl)-2H-1,2,3,4-tetrazol-2-yl]-1-[3-(1H-pyrazol-5-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-[5-(4-fluorophenyl)-1,2,3,4-tetrazol-2-yl]-1-[3-(2H-pyrazol-3-yl)piperidin-1-yl]ethanone
• Synonyms: 1-{[5-(4-fluorophenyl)-2H-tetrazol-2-yl]acetyl}-3-(1H-pyrazol-5-yl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.9539608
• LogD (pH = 7.4): 1.954118
• Log P: 1.9541203
• Molar Refractivity: 116.8815 cm^3
• Polarizability: 35.15121 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.93
• LOG S: -3.44
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4