1-(3-methylpyridin-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine

• ChemBase ID: 508052
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n12c(nnn1)ccc(C(=O)N1CCN(c3ncccc3C)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C16H17N7O/c1-12-3-2-6-17-15(12)21-7-9-22(10-8-21)16(24)13-4-5-14-18-19-20-23(14)11-13/h2-6,11H,7-10H2,1H3
• InChIKey: RRYWZUPAMZVLJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylpyridin-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• IUPAC Traditional name: 1-(3-methylpyridin-2-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazine
• Synonyms: 6-{[4-(3-methyl-2-pyridinyl)-1-piperazinyl]carbonyl}tetrazolo[1,5-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.57022244
• LogD (pH = 7.4): 1.6143043
• Log P: 1.7293713
• Molar Refractivity: 102.769 cm^3
• Polarizability: 32.64708 Å^3
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.72
• LOG S: -2.25
• Polar Surface Area: 79.52 Å^2
• Rotatable Bonds: 2