2-amino-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase ID: 385464
• Molecular Formular: C14H15FN4O
• Molecular Mass: 274.2935032
• Monoisotopic Mass: 274.12298934
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN)c1cc(F)ccc1
• Canonical SMILES: NCC(=O)N1CCc2c(C1)c(n[nH]2)c1cccc(c1)F
• InChI: InChI=1S/C14H15FN4O/c15-10-3-1-2-9(6-10)14-11-8-19(13(20)7-16)5-4-12(11)17-18-14/h1-3,6H,4-5,7-8,16H2,(H,17,18)
• InChIKey: BHABJWYZOKCEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-1-[3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC Traditional name: 2-amino-1-[3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• Synonyms: 2-[3-(3-fluorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00805
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.0591884
• LogD (pH = 7.4): -0.37498158
• Log P: 0.42855686
• Molar Refractivity: 74.1971 cm^3
• Polarizability: 28.946444 Å^3
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -2.02
• Polar Surface Area: 75.01 Å^2
• Rotatable Bonds: 2