7-fluoro-3-(4H-1,2,4-triazol-4-ylmethyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 563077
• Molecular Formular: C12H9FN4O
• Molecular Mass: 244.2244632
• Monoisotopic Mass: 244.07603915
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)Cn1cnnc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)Cn1cnnc1
• InChI: InChI=1S/C12H9FN4O/c13-10-2-1-8-3-9(5-17-6-14-15-7-17)12(18)16-11(8)4-10/h1-4,6-7H,5H2,(H,16,18)
• InChIKey: CYYRDHDTXBFRBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-(4H-1,2,4-triazol-4-ylmethyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-(1,2,4-triazol-4-ylmethyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-(4H-1,2,4-triazol-4-ylmethyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.063345
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.49094507
• LogD (pH = 7.4): 0.49119675
• Log P: 0.49120086
• Molar Refractivity: 67.4918 cm^3
• Polarizability: 23.24664 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.5
• LOG S: -1.86
• Polar Surface Area: 63.57 Å^2
• Rotatable Bonds: 2