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

• ChemBase ID: 754449
• Molecular Formular: C14H19N7OS
• Molecular Mass: 333.41196
• Monoisotopic Mass: 333.13717926
• SMILES: c12C(C(=O)N3CCN(c4nccs4)CC3)CCCCn1nnn2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)N1CCN(CC1)c1nccs1
• InChI: InChI=1S/C14H19N7OS/c22-13(11-3-1-2-5-21-12(11)16-17-18-21)19-6-8-20(9-7-19)14-15-4-10-23-14/h4,10-11H,1-3,5-9H2
• InChIKey: ONIGYZDPDBWSRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-(1,3-thiazol-2-yl)piperazine
• IUPAC Traditional name: 1-{5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carbonyl}-4-(1,3-thiazol-2-yl)piperazine
• Synonyms: 9-{[4-(1,3-thiazol-2-yl)piperazin-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): 1.0465459
• LogD (pH = 7.4): 1.0482657
• Log P: 1.0482877
• Molar Refractivity: 99.2102 cm^3
• Polarizability: 32.108067 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: -0.91
• LOG S: -2.16
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 2