2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide

• ChemBase ID: 657933
• Molecular Formular: C19H14N4O3
• Molecular Mass: 346.33946
• Monoisotopic Mass: 346.10659033
• SMILES: C1(C(=O)c2c(C1=O)cccc2)(CC(=O)Nn1cnnc1)c1ccccc1
• Canonical SMILES: O=C(CC1(c2ccccc2)C(=O)c2c(C1=O)cccc2)Nn1cnnc1
• InChI: InChI=1S/C19H14N4O3/c24-16(22-23-11-20-21-12-23)10-19(13-6-2-1-3-7-13)17(25)14-8-4-5-9-15(14)18(19)26/h1-9,11-12H,10H2,(H,22,24)
• InChIKey: RAIMWHVWHUIRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)-N-(4H-1,2,4-triazol-4-yl)acetamide
• IUPAC Traditional name: 2-(1,3-dioxo-2-phenylinden-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
• Synonyms: 2-(1,3-dioxo-2-phenyl-2,3-dihydro-1H-inden-2-yl)-N-4H-1,2,4-triazol-4-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.835151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4203049
• LogD (pH = 7.4): 0.42034173
• Log P: 0.42034364
• Molar Refractivity: 96.8628 cm^3
• Polarizability: 35.256756 Å^3
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.59
• LOG S: -3.08
• Polar Surface Area: 93.95 Å^2
• Rotatable Bonds: 4