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

• ChemBase ID: 691944
• Molecular Formular: C13H23N5O3S
• Molecular Mass: 329.41842
• Monoisotopic Mass: 329.15216062
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCS(=O)(=O)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)C1CCCCn2c1nnn2)C
• InChI: InChI=1S/C13H23N5O3S/c1-10(2)9-22(20,21)8-6-14-13(19)11-5-3-4-7-18-12(11)15-16-17-18/h10-11H,3-9H2,1-2H3,(H,14,19)
• InChIKey: FQFINDUQFRSZOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.929404
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18048605
• LogD (pH = 7.4): -0.18048602
• Log P: -0.18048602
• Molar Refractivity: 94.8118 cm^3
• Polarizability: 32.188217 Å^3
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.02
• LOG S: -2.04
• Polar Surface Area: 106.84 Å^2
• Rotatable Bonds: 6