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

• ChemBase ID: 779203
• Molecular Formular: C13H18N6OS2
• Molecular Mass: 338.45162
• Monoisotopic Mass: 338.09835123
• SMILES: c1(n2c(nn1)CCCCC2)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nnc2n1CCCCC2
• InChI: InChI=1S/C13H18N6OS2/c1-9-15-18-13(22-9)21-8-6-14-12(20)11-17-16-10-5-3-2-4-7-19(10)11/h2-8H2,1H3,(H,14,20)
• InChIKey: LKVBHZYIWVFPKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.804344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.56160563
• LogD (pH = 7.4): 0.5616774
• Log P: 0.5616799
• Molar Refractivity: 90.4123 cm^3
• Polarizability: 32.5839 Å^3
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.56
• LOG S: -3.0
• Polar Surface Area: 85.59 Å^2
• Rotatable Bonds: 5