4-(3-benzyl-1H-pyrazol-5-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidine

• ChemBase ID: 361708
• Molecular Formular: C21H21N7O
• Molecular Mass: 387.43774
• Monoisotopic Mass: 387.18075833
• SMILES: n12c(C(=O)N3CCC(c4[nH]nc(c4)Cc4ccccc4)CC3)cccc2nnn1
• Canonical SMILES: O=C(c1cccc2n1nnn2)N1CCC(CC1)c1[nH]nc(c1)Cc1ccccc1
• InChI: InChI=1S/C21H21N7O/c29-21(19-7-4-8-20-24-25-26-28(19)20)27-11-9-16(10-12-27)18-14-17(22-23-18)13-15-5-2-1-3-6-15/h1-8,14,16H,9-13H2,(H,22,23)
• InChIKey: OTGSOVZJQBBQGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-benzyl-1H-pyrazol-5-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidine
• IUPAC Traditional name: 4-(5-benzyl-2H-pyrazol-3-yl)-1-{[1,2,3,4]tetrazolo[1,5-a]pyridine-5-carbonyl}piperidine
• Synonyms: 5-{[4-(3-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.582343
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.403577
• LogD (pH = 7.4): 2.4040506
• Log P: 2.4040568
• Molar Refractivity: 122.641 cm^3
• Polarizability: 40.618355 Å^3
• Polar Surface Area: 92.07 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: 1.16
• LOG S: -3.02
• Polar Surface Area: 92.07 Å^2
• Rotatable Bonds: 4