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

• ChemBase ID: 732865
• Molecular Formular: C17H20N8O
• Molecular Mass: 352.3937
• Monoisotopic Mass: 352.1760073
• SMILES: c12C(C(=O)N3CCN(c4c(C#N)cccn4)CC3)CCCCn1nnn2
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)C1CCCCn2c1nnn2
• InChI: InChI=1S/C17H20N8O/c18-12-13-4-3-6-19-15(13)23-8-10-24(11-9-23)17(26)14-5-1-2-7-25-16(14)20-21-22-25/h3-4,6,14H,1-2,5,7-11H2
• InChIKey: FYICISGJTQTMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}piperazin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-[4-(6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepin-9-ylcarbonyl)piperazin-1-yl]nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 0.93724823
• LogD (pH = 7.4): 0.9381151
• Log P: 0.9381262
• Molar Refractivity: 108.4067 cm^3
• Polarizability: 35.21589 Å^3
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.52
• LOG S: -2.9
• Polar Surface Area: 103.83 Å^2
• Rotatable Bonds: 2