7-chloro-9-oxo-N-(4H-1,2,4-triazol-4-yl)-9H-fluorene-1-carboxamide

• ChemBase ID: 790107
• Molecular Formular: C16H9ClN4O2
• Molecular Mass: 324.72126
• Monoisotopic Mass: 324.04140323
• SMILES: C1(=O)c2c(c3c1cc(cc3)Cl)cccc2C(=O)Nn1cnnc1
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2cccc1C(=O)Nn1cnnc1
• InChI: InChI=1S/C16H9ClN4O2/c17-9-4-5-10-11-2-1-3-12(14(11)15(22)13(10)6-9)16(23)20-21-7-18-19-8-21/h1-8H,(H,20,23)
• InChIKey: WISVWOWGOQTLDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-9-oxo-N-(4H-1,2,4-triazol-4-yl)-9H-fluorene-1-carboxamide
• IUPAC Traditional name: 7-chloro-9-oxo-N-(1,2,4-triazol-4-yl)fluorene-1-carboxamide
• Synonyms: 7-chloro-9-oxo-N-4H-1,2,4-triazol-4-yl-9H-fluorene-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.159836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2272646
• LogD (pH = 7.4): 1.227302
• Log P: 1.2273031
• Molar Refractivity: 88.6346 cm^3
• Polarizability: 33.026653 Å^3
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -4.33
• Polar Surface Area: 76.88 Å^2
• Rotatable Bonds: 2