N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide

• ChemBase ID: 843817
• Molecular Formular: C15H16N4O2S
• Molecular Mass: 316.37814
• Monoisotopic Mass: 316.09939677
• SMILES: n1c([nH]nc1C)SCCNC(=O)C1c2c(C(=O)C1)cccc2
• Canonical SMILES: O=C(C1CC(=O)c2c1cccc2)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C15H16N4O2S/c1-9-17-15(19-18-9)22-7-6-16-14(21)12-8-13(20)11-5-3-2-4-10(11)12/h2-5,12H,6-8H2,1H3,(H,16,21)(H,17,18,19)
• InChIKey: DQNIYOGZYVCIKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}-3-oxo-2,3-dihydro-1H-indene-1-carboxamide
• IUPAC Traditional name: N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-oxo-1,2-dihydroindene-1-carboxamide
• Synonyms: N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}-3-oxoindane-1-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.02
• LOG S: -2.38
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2

JChem

• Molar Refractivity: 86.6948 cm^3
• Polarizability: 32.286575 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.357574
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4643097
• LogD (pH = 7.4): 1.4208285
• Log P: 1.4649096