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

• ChemBase ID: 747221
• Molecular Formular: C17H18ClN7O
• Molecular Mass: 371.82412
• Monoisotopic Mass: 371.12613591
• SMILES: c1(n[nH]c(c1)C1CCN(C(=O)Cn2nnnc2)CC1)c1c(Cl)cccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)c1ccccc1Cl)Cn1cnnn1
• InChI: InChI=1S/C17H18ClN7O/c18-14-4-2-1-3-13(14)16-9-15(20-21-16)12-5-7-24(8-6-12)17(26)10-25-11-19-22-23-25/h1-4,9,11-12H,5-8,10H2,(H,20,21)
• InChIKey: NRMVUVSAAJSNGB-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-1-yl)ethan-1-one
• IUPAC Traditional name: 1-{4-[5-(2-chlorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(1,2,3,4-tetrazol-1-yl)ethanone
• Synonyms: 4-[3-(2-chlorophenyl)-1H-pyrazol-5-yl]-1-(1H-tetrazol-1-ylacetyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.303832
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5255655
• LogD (pH = 7.4): 1.5256444
• Log P: 1.5256455
• Molar Refractivity: 111.2313 cm^3
• Polarizability: 38.01393 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: 2.09
• LOG S: -3.7
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4