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

• ChemBase ID: 542079
• Molecular Formular: C15H25N5O
• Molecular Mass: 291.3919
• Monoisotopic Mass: 291.20591045
• SMILES: c12C(C(=O)N(C3CCCCC3)CC)CCCCn1nnn2
• Canonical SMILES: CCN(C(=O)C1CCCCn2c1nnn2)C1CCCCC1
• InChI: InChI=1S/C15H25N5O/c1-2-19(12-8-4-3-5-9-12)15(21)13-10-6-7-11-20-14(13)16-17-18-20/h12-13H,2-11H2,1H3
• InChIKey: UMUMOFWSLKJOMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1230836
• LogD (pH = 7.4): 2.1230836
• Log P: 2.1230836
• Molar Refractivity: 93.7427 cm^3
• Polarizability: 30.866657 Å^3
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.34
• LOG S: -2.47
• Polar Surface Area: 63.91 Å^2
• Rotatable Bonds: 3