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

• ChemBase ID: 478188
• Molecular Formular: C13H22N6O3S
• Molecular Mass: 342.41718
• Monoisotopic Mass: 342.14740959
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCS(=O)(=O)N1CCCC1
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H22N6O3S/c20-13(11-5-1-2-9-19-12(11)15-16-17-19)14-6-10-23(21,22)18-7-3-4-8-18/h11H,1-10H2,(H,14,20)
• InChIKey: IBKSEHGDJPYHHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.861913
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.95810664
• LogD (pH = 7.4): -0.9581066
• Log P: -0.9581066
• Molar Refractivity: 96.6393 cm^3
• Polarizability: 32.643833 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.2
• LOG S: -1.98
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 4