N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(8-methoxyquinolin-2-yl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 546049
• Molecular Formular: C20H20N6O2
• Molecular Mass: 376.4118
• Monoisotopic Mass: 376.16477391
• SMILES: c1(n(nc(c1)C)C)NC(=O)Cn1ncc(c1)c1nc2c(OC)cccc2cc1
• Canonical SMILES: COc1cccc2c1nc(cc2)c1cnn(c1)CC(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C20H20N6O2/c1-13-9-18(25(2)24-13)23-19(27)12-26-11-15(10-21-26)16-8-7-14-5-4-6-17(28-3)20(14)22-16/h4-11H,12H2,1-3H3,(H,23,27)
• InChIKey: SWMNYCLXDZISFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(8-methoxyquinolin-2-yl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-(2,5-dimethylpyrazol-3-yl)-2-[4-(8-methoxyquinolin-2-yl)pyrazol-1-yl]acetamide
• Synonyms: N-(1,3-dimethyl-1H-pyrazol-5-yl)-2-[4-(8-methoxyquinolin-2-yl)-1H-pyrazol-1-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.067151
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.994241
• LogD (pH = 7.4): 1.9949613
• Log P: 1.9949714
• Molar Refractivity: 127.2202 cm^3
• Polarizability: 42.0364 Å^3
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.47
• LOG S: -4.05
• Polar Surface Area: 86.86 Å^2
• Rotatable Bonds: 5