4-[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide

• ChemBase ID: 462832
• Molecular Formular: C21H23FN6O2
• Molecular Mass: 410.4447232
• Monoisotopic Mass: 410.18665223
• SMILES: c1(C(=O)N2CCN(C(=O)N(C)C)CC2)c2c(nc(c3cn(nc3)C)c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)nc(cc2C(=O)N1CCN(CC1)C(=O)N(C)C)c1cnn(c1)C
• InChI: InChI=1S/C21H23FN6O2/c1-25(2)21(30)28-8-6-27(7-9-28)20(29)17-11-18(14-12-23-26(3)13-14)24-19-10-15(22)4-5-16(17)19/h4-5,10-13H,6-9H2,1-3H3
• InChIKey: KMFFJSWSRJNCRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• IUPAC Traditional name: 4-[7-fluoro-2-(1-methylpyrazol-4-yl)quinoline-4-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
• Synonyms: 4-{[7-fluoro-2-(1-methyl-1H-pyrazol-4-yl)quinolin-4-yl]carbonyl}-N,N-dimethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2203044
• LogD (pH = 7.4): 1.2203505
• Log P: 1.2203511
• Molar Refractivity: 121.5265 cm^3
• Polarizability: 43.465794 Å^3
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.29
• LOG S: -4.14
• Polar Surface Area: 74.57 Å^2
• Rotatable Bonds: 2