3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline

• ChemBase ID: 497064
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2nc3c(c(C(=O)N4CCCC4)c2C)cc(cc3)C)cn(nc1)CCC
• Canonical SMILES: CCCn1ncc(c1)c1nc2ccc(cc2c(c1C)C(=O)N1CCCC1)C
• InChI: InChI=1S/C22H26N4O/c1-4-9-26-14-17(13-23-26)21-16(3)20(22(27)25-10-5-6-11-25)18-12-15(2)7-8-19(18)24-21/h7-8,12-14H,4-6,9-11H2,1-3H3
• InChIKey: HGCMNWHBMBBFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• IUPAC Traditional name: 3,6-dimethyl-2-(1-propylpyrazol-4-yl)-4-(pyrrolidine-1-carbonyl)quinoline
• Synonyms: 3,6-dimethyl-2-(1-propyl-1H-pyrazol-4-yl)-4-(pyrrolidin-1-ylcarbonyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.2016463
• LogD (pH = 7.4): 4.2017975
• Log P: 4.2017994
• Molar Refractivity: 119.4147 cm^3
• Polarizability: 43.20494 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: 3.68
• LOG S: -4.98
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 4