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

• ChemBase ID: 460345
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(nnnc1)CC(=O)N1CCC(c2[nH]nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1)Cn1cnnn1
• InChI: InChI=1S/C18H21N7O/c26-18(12-25-13-19-22-23-25)24-8-6-15(7-9-24)17-11-16(20-21-17)10-14-4-2-1-3-5-14/h1-5,11,13,15H,6-10,12H2,(H,20,21)
• InChIKey: YTDYLTUPALTBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.85375535
• LogD (pH = 7.4): 0.85422903
• Log P: 0.8542351
• Molar Refractivity: 110.9757 cm^3
• Polarizability: 36.54087 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.69
• LOG S: -3.21
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5