1-(1H-indazol-5-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one

• ChemBase ID: 326136
• Molecular Formular: C17H14N8O2
• Molecular Mass: 362.34546
• Monoisotopic Mass: 362.12397173
• SMILES: n12c(nnn1)ccc(C(=O)N1CC(=O)N(c3cc4c([nH]nc4)cc3)CC1)c2
• Canonical SMILES: O=C(c1ccc2n(c1)nnn2)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H14N8O2/c26-16-10-23(17(27)11-1-4-15-20-21-22-25(15)9-11)5-6-24(16)13-2-3-14-12(7-13)8-18-19-14/h1-4,7-9H,5-6,10H2,(H,18,19)
• InChIKey: MWOJVCWXOAKXFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-indazol-5-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• IUPAC Traditional name: 1-(1H-indazol-5-yl)-4-{[1,2,3,4]tetrazolo[1,5-a]pyridine-6-carbonyl}piperazin-2-one
• Synonyms: 1-(1H-indazol-5-yl)-4-(tetrazolo[1,5-a]pyridin-6-ylcarbonyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.15582
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.028791338
• LogD (pH = 7.4): 0.02880551
• Log P: 0.028813217
• Molar Refractivity: 108.5465 cm^3
• Polarizability: 36.14885 Å^3
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.14
• LOG S: -3.29
• Polar Surface Area: 112.38 Å^2
• Rotatable Bonds: 2