N-{2-oxo-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

• ChemBase ID: 644348
• Molecular Formular: C21H20N4O2
• Molecular Mass: 360.4091
• Monoisotopic Mass: 360.1586259
• SMILES: c12NC(=O)CC(c1ccc(c2)NC(=O)C)c1cc(Cn2nccc2)ccc1
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1cccc(c1)Cn1cccn1)NC(=O)C
• InChI: InChI=1S/C21H20N4O2/c1-14(26)23-17-6-7-18-19(12-21(27)24-20(18)11-17)16-5-2-4-15(10-16)13-25-9-3-8-22-25/h2-11,19H,12-13H2,1H3,(H,23,26)(H,24,27)
• InChIKey: ASRUCLPHZOTGEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-oxo-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide
• IUPAC Traditional name: N-{2-oxo-4-[3-(pyrazol-1-ylmethyl)phenyl]-3,4-dihydro-1H-quinolin-7-yl}acetamide
• Synonyms: N-{2-oxo-4-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4104185
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3273623
• LogD (pH = 7.4): 2.3274834
• Log P: 2.3274856
• Molar Refractivity: 117.2085 cm^3
• Polarizability: 38.948547 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.76
• LOG S: -3.33
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4