N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-fluoroquinoline-2-carboxamide

• ChemBase ID: 404108
• Molecular Formular: C19H19FN4O
• Molecular Mass: 338.3787632
• Monoisotopic Mass: 338.15428947
• SMILES: n1c2c(F)cccc2ccc1C(=O)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: O=C(c1ccc2c(n1)c(F)ccc2)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H19FN4O/c20-15-4-1-3-14-7-8-16(23-18(14)15)19(25)21-10-2-12-24-17(9-11-22-24)13-5-6-13/h1,3-4,7-9,11,13H,2,5-6,10,12H2,(H,21,25)
• InChIKey: VXBKEHDRASXZSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-fluoroquinoline-2-carboxamide
• IUPAC Traditional name: N-[3-(5-cyclopropylpyrazol-1-yl)propyl]-8-fluoroquinoline-2-carboxamide
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-8-fluoro-2-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026175
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6463528
• LogD (pH = 7.4): 2.6466367
• Log P: 2.6466403
• Molar Refractivity: 103.9997 cm^3
• Polarizability: 36.08072 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.77
• LOG S: -4.03
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6