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

• ChemBase ID: 857251
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)Cn2nnnc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C17H19N7O/c25-16(11-24-12-19-21-22-24)23-8-4-7-14(10-23)17-15(9-18-20-17)13-5-2-1-3-6-13/h1-3,5-6,9,12,14H,4,7-8,10-11H2,(H,18,20)
• InChIKey: OYYWADRMOVZSNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5772412
• LogD (pH = 7.4): 0.57730633
• Log P: 0.5773072
• Molar Refractivity: 106.6997 cm^3
• Polarizability: 36.112286 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: 1.68
• LOG S: -3.1
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 4