N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide

• ChemBase ID: 862485
• Molecular Formular: C16H16N4O2S
• Molecular Mass: 328.38884
• Monoisotopic Mass: 328.09939677
• SMILES: N1(C(=O)CC(NC(=O)c2nnsc2)C1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C1CC(CN1C1Cc2c(C1)cccc2)NC(=O)c1csnn1
• InChI: InChI=1S/C16H16N4O2S/c21-15-7-12(17-16(22)14-9-23-19-18-14)8-20(15)13-5-10-3-1-2-4-11(10)6-13/h1-4,9,12-13H,5-8H2,(H,17,22)
• InChIKey: RSOHMRYHARMKMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• IUPAC Traditional name: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxopyrrolidin-3-yl]-1,2,3-thiadiazole-4-carboxamide
• Synonyms: N-[1-(2,3-dihydro-1H-inden-2-yl)-5-oxo-3-pyrrolidinyl]-1,2,3-thiadiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.711244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3785874
• LogD (pH = 7.4): 1.3785689
• Log P: 1.3785877
• Molar Refractivity: 86.4073 cm^3
• Polarizability: 32.407085 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.58
• LOG S: -3.13
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3