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

• ChemBase ID: 780721
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1(nc(cn1)NC(=O)Cn1nc(cc1)c1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1cnn(n1)C(C)C)Cn1ccc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C17H18N6O3/c1-11(2)23-18-8-16(21-23)19-17(24)9-22-6-5-13(20-22)12-3-4-14-15(7-12)26-10-25-14/h3-8,11H,9-10H2,1-2H3,(H,19,21,24)
• InChIKey: LLNHOGHJVVOLIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.825824
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.0896015
• LogD (pH = 7.4): 2.0895448
• Log P: 2.0897007
• Molar Refractivity: 117.1673 cm^3
• Polarizability: 36.410843 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.97
• LOG S: -3.47
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 5