6-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide

• ChemBase ID: 520634
• Molecular Formular: C22H22FN5O2
• Molecular Mass: 407.4407832
• Monoisotopic Mass: 407.17575319
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N(Cc3onc(c3)C)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N(Cc1onc(c1)C)C
• InChI: InChI=1S/C22H22FN5O2/c1-13(2)28-11-15(10-24-28)21-9-19(18-8-16(23)5-6-20(18)25-21)22(29)27(4)12-17-7-14(3)26-30-17/h5-11,13H,12H2,1-4H3
• InChIKey: MKPGHWRINNOQTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]quinoline-4-carboxamide
• IUPAC Traditional name: 6-fluoro-2-(1-isopropylpyrazol-4-yl)-N-methyl-N-[(3-methyl-1,2-oxazol-5-yl)methyl]quinoline-4-carboxamide
• Synonyms: 6-fluoro-2-(1-isopropyl-1H-pyrazol-4-yl)-N-methyl-N-[(3-methylisoxazol-5-yl)methyl]quinoline-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.9462624
• LogD (pH = 7.4): 2.946303
• Log P: 2.9463034
• Molar Refractivity: 122.4261 cm^3
• Polarizability: 43.65404 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -4.5
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 5