1-(pyridin-4-yl)-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine

• ChemBase ID: 817700
• Molecular Formular: C16H21N7O
• Molecular Mass: 327.38424
• Monoisotopic Mass: 327.18075833
• SMILES: c12C(C(=O)N3CCN(c4ccncc4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H21N7O/c24-16(14-3-1-2-8-23-15(14)18-19-20-23)22-11-9-21(10-12-22)13-4-6-17-7-5-13/h4-7,14H,1-3,8-12H2
• InChIKey: NGZXVSXBSXSRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyridin-4-yl)-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine
• IUPAC Traditional name: 1-(pyridin-4-yl)-4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazine
• Synonyms: 9-[(4-pyridin-4-ylpiperazin-1-yl)carbonyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.4953583
• LogD (pH = 7.4): -0.3470497
• Log P: 0.4875725
• Molar Refractivity: 102.3716 cm^3
• Polarizability: 33.35609 Å^3
• Polar Surface Area: 80.04 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: -0.57
• LOG S: -2.41
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2