N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide

• ChemBase ID: 564437
• Molecular Formular: C13H19N7OS2
• Molecular Mass: 353.46626
• Monoisotopic Mass: 353.10925026
• SMILES: c12n(nnn1)CCCCC2C(=O)NCCCSc1sc(nn1)C
• Canonical SMILES: O=C(C1CCCCn2c1nnn2)NCCCSc1nnc(s1)C
• InChI: InChI=1S/C13H19N7OS2/c1-9-15-17-13(23-9)22-8-4-6-14-12(21)10-5-2-3-7-20-11(10)16-18-19-20/h10H,2-8H2,1H3,(H,14,21)
• InChIKey: ZPEDLXPIPKUBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• IUPAC Traditional name: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}-5H,6H,7H,8H,9H-[1,2,3,4]tetrazolo[1,5-a]azepine-9-carboxamide
• Synonyms: N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.532725
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.71180713
• LogD (pH = 7.4): 0.7118096
• Log P: 0.71180964
• Molar Refractivity: 104.0909 cm^3
• Polarizability: 33.854305 Å^3
• Polar Surface Area: 98.48 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: 0.14
• LOG S: -3.21
• Polar Surface Area: 98.48 Å^2
• Rotatable Bonds: 6