N-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

• ChemBase ID: 332839
• Molecular Formular: C16H17ClN4O2
• Molecular Mass: 332.78478
• Monoisotopic Mass: 332.10400348
• SMILES: c1(c(n(nc1C)C)Cl)C1c2c(NC(=O)C1)cc(NC(=O)C)cc2
• Canonical SMILES: O=C1Nc2cc(ccc2C(C1)c1c(C)nn(c1Cl)C)NC(=O)C
• InChI: InChI=1S/C16H17ClN4O2/c1-8-15(16(17)21(3)20-8)12-7-14(23)19-13-6-10(18-9(2)22)4-5-11(12)13/h4-6,12H,7H2,1-3H3,(H,18,22)(H,19,23)
• InChIKey: MYXWEWGLSNLROA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide
• IUPAC Traditional name: N-[4-(5-chloro-1,3-dimethylpyrazol-4-yl)-2-oxo-3,4-dihydro-1H-quinolin-7-yl]acetamide
• Synonyms: N-[4-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-2-oxo-1,2,3,4-tetrahydroquinolin-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.409219
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0531685
• LogD (pH = 7.4): 1.053434
• Log P: 1.0534378
• Molar Refractivity: 101.9933 cm^3
• Polarizability: 33.078827 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.14
• LOG S: -2.6
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 2