N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]acetamide

• ChemBase ID: 846590
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(n(nc(c1)C)c1ncccc1)NC(=O)Cn1ncc(c1)c1ccc(cc1)C
• Canonical SMILES: O=C(Nc1cc(nn1c1ccccn1)C)Cn1ncc(c1)c1ccc(cc1)C
• InChI: InChI=1S/C21H20N6O/c1-15-6-8-17(9-7-15)18-12-23-26(13-18)14-21(28)24-20-11-16(2)25-27(20)19-5-3-4-10-22-19/h3-13H,14H2,1-2H3,(H,24,28)
• InChIKey: KXXYFXNOEIZLSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-methyl-1-(pyridin-2-yl)-1H-pyrazol-5-yl]-2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]acetamide
• IUPAC Traditional name: N-[5-methyl-2-(pyridin-2-yl)pyrazol-3-yl]-2-[4-(4-methylphenyl)pyrazol-1-yl]acetamide
• Synonyms: 2-[4-(4-methylphenyl)-1H-pyrazol-1-yl]-N-(3-methyl-1-pyridin-2-yl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.629836
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1570423
• LogD (pH = 7.4): 3.157297
• Log P: 3.1573026
• Molar Refractivity: 119.8638 cm^3
• Polarizability: 41.59901 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.56
• LOG S: -4.96
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5