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

• ChemBase ID: 628726
• Molecular Formular: C17H18ClN7O
• Molecular Mass: 371.82412
• Monoisotopic Mass: 371.12613591
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)Cc2nnn[nH]2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl)Cc1nnn[nH]1
• InChI: InChI=1S/C17H18ClN7O/c18-13-4-2-1-3-12(13)15-9-14(19-20-15)11-5-7-25(8-6-11)17(26)10-16-21-23-24-22-16/h1-4,9,11H,5-8,10H2,(H,19,20)(H,21,22,23,24)
• InChIKey: UCSNDLWEDGJCRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.250564
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.82248574
• LogD (pH = 7.4): 0.33963364
• Log P: 1.9392793
• Molar Refractivity: 100.7155 cm^3
• Polarizability: 38.013363 Å^3
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.77
• LOG S: -3.42
• Polar Surface Area: 103.45 Å^2
• Rotatable Bonds: 4