5-(2,3,6-trifluorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase ID: 422784
• Molecular Formular: C15H12F3N3O3
• Molecular Mass: 339.2692896
• Monoisotopic Mass: 339.08307592
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(c(ccc1F)F)F)CCC2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2n(n1)CCCN(C2)C(=O)c1c(F)ccc(c1F)F
• InChI: InChI=1S/C15H12F3N3O3/c16-9-2-3-10(17)13(18)12(9)14(22)20-4-1-5-21-8(7-20)6-11(19-21)15(23)24/h2-3,6H,1,4-5,7H2,(H,23,24)
• InChIKey: PUFVQFZDWOTBTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3,6-trifluorobenzoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC Traditional name: 5-(2,3,6-trifluorobenzoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• Synonyms: 5-(2,3,6-trifluorobenzoyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1651704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6070971
• LogD (pH = 7.4): -1.747947
• Log P: 1.7035464
• Molar Refractivity: 88.7531 cm^3
• Polarizability: 27.981009 Å^3
• Polar Surface Area: 75.43 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: 1.72
• LOG S: -3.14
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2