2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 743147
• Molecular Formular: C21H16N6O
• Molecular Mass: 368.39134
• Monoisotopic Mass: 368.13855916
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c1)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)c1cnn(c1)CC(=O)Nc1ccnn1c1ccccc1
• InChI: InChI=1S/C21H16N6O/c22-12-16-6-8-17(9-7-16)18-13-24-26(14-18)15-21(28)25-20-10-11-23-27(20)19-4-2-1-3-5-19/h1-11,13-14H,15H2,(H,25,28)
• InChIKey: DNERIDLPFWPVIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-[4-(4-cyanophenyl)pyrazol-1-yl]-N-(2-phenylpyrazol-3-yl)acetamide
• Synonyms: 2-[4-(4-cyanophenyl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759712
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9917424
• LogD (pH = 7.4): 2.9918194
• Log P: 2.9918222
• Molar Refractivity: 117.7961 cm^3
• Polarizability: 41.483944 Å^3
• Polar Surface Area: 88.53 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: 3.1
• LOG S: -4.8
• Polar Surface Area: 88.53 Å^2
• Rotatable Bonds: 5