6-ethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase ID: 634298
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(cn(nc1)C(C)C)c1nc2c(c(C(=O)N3CCCC3)c1)cc(cc2)CC
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)c1cnn(c1)C(C)C)C(=O)N1CCCC1
• InChI: InChI=1S/C22H26N4O/c1-4-16-7-8-20-18(11-16)19(22(27)25-9-5-6-10-25)12-21(24-20)17-13-23-26(14-17)15(2)3/h7-8,11-15H,4-6,9-10H2,1-3H3
• InChIKey: SNOWHDPMDBKCKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-2-[1-(propan-2-yl)-1H-pyrazol-4-yl]-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC Traditional name: 6-ethyl-2-(1-isopropylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• Synonyms: 6-ethyl-2-(1-isopropyl-1H-pyrazol-4-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.026923
• LogD (pH = 7.4): 4.026998
• Log P: 4.026999
• Molar Refractivity: 118.8693 cm^3
• Polarizability: 43.285988 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.79
• LOG S: -5.08
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4