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

• ChemBase ID: 733472
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(cc(nn1C)c1ncccc1)NC(=O)Cn1nc(cc1)c1c(C)cccc1
• Canonical SMILES: O=C(Nc1cc(nn1C)c1ccccn1)Cn1ccc(n1)c1ccccc1C
• InChI: InChI=1S/C21H20N6O/c1-15-7-3-4-8-16(15)17-10-12-27(25-17)14-21(28)23-20-13-19(24-26(20)2)18-9-5-6-11-22-18/h3-13H,14H2,1-2H3,(H,23,28)
• InChIKey: YEDPEPXRJDWCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.960743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.5781674
• LogD (pH = 7.4): 3.57829
• Log P: 3.5782928
• Molar Refractivity: 129.5207 cm^3
• Polarizability: 42.985622 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: 3.04
• LOG S: -4.51
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5