2-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-1-yl]-N-(1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 747671
• Molecular Formular: C21H17N5O3
• Molecular Mass: 387.39138
• Monoisotopic Mass: 387.13313943
• SMILES: c1(n(ncc1)c1ccccc1)NC(=O)Cn1ncc(c1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccnn1c1ccccc1)Cn1ncc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H17N5O3/c27-21(24-20-8-9-22-26(20)17-4-2-1-3-5-17)13-25-12-16(11-23-25)15-6-7-18-19(10-15)29-14-28-18/h1-12H,13-14H2,(H,24,27)
• InChIKey: FVIYLFWQMIKHCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.759712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.7588797
• LogD (pH = 7.4): 2.7589567
• Log P: 2.7589595
• Molar Refractivity: 117.8414 cm^3
• Polarizability: 42.09627 Å^3
• Polar Surface Area: 83.2 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: 3.16
• LOG S: -4.72
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5