N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 613505
• Molecular Formular: C16H19N7O
• Molecular Mass: 325.36836
• Monoisotopic Mass: 325.16510826
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H19N7O/c24-16(11-5-3-4-10-23-15(11)20-21-22-23)17-9-8-14-18-12-6-1-2-7-13(12)19-14/h1-2,6-7,11H,3-5,8-10H2,(H,17,24)(H,18,19)
• InChIKey: QLSQHVUSSBQDDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-[2-(1H-benzimidazol-2-yl)ethyl]-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.805627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8375316
• LogD (pH = 7.4): 1.0603937
• Log P: 1.0642395
• Molar Refractivity: 100.6327 cm^3
• Polarizability: 34.438232 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.03
• LOG S: -2.91
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 4