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

• ChemBase ID: 432957
• Molecular Formular: C23H21N5O3
• Molecular Mass: 415.44454
• Monoisotopic Mass: 415.16443956
• SMILES: c1(c(c(nn1C)C)c1ccccc1)NC(=O)Cn1ncc(c1)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1n(C)nc(c1c1ccccc1)C)Cn1ncc(c1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C23H21N5O3/c1-15-22(16-6-4-3-5-7-16)23(27(2)26-15)25-21(29)13-28-12-18(11-24-28)17-8-9-19-20(10-17)31-14-30-19/h3-12H,13-14H2,1-2H3,(H,25,29)
• InChIKey: PQUHYNIMPSRDGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.90942
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.8792121
• LogD (pH = 7.4): 2.8795903
• Log P: 2.8795965
• Molar Refractivity: 138.1108 cm^3
• Polarizability: 46.30875 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: 2.05
• LOG S: -3.98
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 5