ethyl 2-{4-[4-(dimethylcarbamoyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}acetate

• ChemBase ID: 699774
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(C(=O)N(C)C)c2c(nc(c3cn(nc3)CC(=O)OCC)c1)c(ccc2)C
• Canonical SMILES: CCOC(=O)Cn1ncc(c1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C20H22N4O3/c1-5-27-18(25)12-24-11-14(10-21-24)17-9-16(20(26)23(3)4)15-8-6-7-13(2)19(15)22-17/h6-11H,5,12H2,1-4H3
• InChIKey: VOHLRPVNKRQNLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[4-(dimethylcarbamoyl)-8-methylquinolin-2-yl]-1H-pyrazol-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{4-[4-(dimethylcarbamoyl)-8-methylquinolin-2-yl]pyrazol-1-yl}acetate
• Synonyms: ethyl (4-{4-[(dimethylamino)carbonyl]-8-methylquinolin-2-yl}-1H-pyrazol-1-yl)acetate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 0
• Log P: 2.28
• LOG S: -3.82
• Polar Surface Area: 77.32 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3838727
• LogD (pH = 7.4): 2.3839345
• Log P: 2.3839355
• Molar Refractivity: 113.1622 cm^3
• Polarizability: 41.123627 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 6