N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide

• ChemBase ID: 449827
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: n1n(c(c(c1C)CCC(=O)NCCOc1c2nc(ccc2ccc1)C)C)C
• Canonical SMILES: O=C(CCc1c(C)nn(c1C)C)NCCOc1cccc2c1nc(C)cc2
• InChI: InChI=1S/C21H26N4O2/c1-14-8-9-17-6-5-7-19(21(17)23-14)27-13-12-22-20(26)11-10-18-15(2)24-25(4)16(18)3/h5-9H,10-13H2,1-4H3,(H,22,26)
• InChIKey: ZFZPFMMTWCYPCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(trimethyl-1H-pyrazol-4-yl)propanamide
• IUPAC Traditional name: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(trimethylpyrazol-4-yl)propanamide
• Synonyms: N-{2-[(2-methylquinolin-8-yl)oxy]ethyl}-3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.15774
• LogD (pH = 7.4): 2.164081
• Log P: 2.1641622
• Molar Refractivity: 116.3951 cm^3
• Polarizability: 41.491066 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.03
• LOG S: -3.6
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7