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

• ChemBase ID: 492550
• Molecular Formular: C17H18N6O3
• Molecular Mass: 354.36322
• Monoisotopic Mass: 354.14403847
• SMILES: n1(nc(c(c1C)c1cc2c(OCO2)cc1)C)CC(=O)Nc1nn(nc1)C
• Canonical SMILES: O=C(Cn1nc(c(c1C)c1ccc2c(c1)OCO2)C)Nc1cnn(n1)C
• InChI: InChI=1S/C17H18N6O3/c1-10-17(12-4-5-13-14(6-12)26-9-25-13)11(2)23(20-10)8-16(24)19-15-7-18-22(3)21-15/h4-7H,8-9H2,1-3H3,(H,19,21,24)
• InChIKey: JTILVHZPYQOUDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.827588
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2601466
• LogD (pH = 7.4): 1.2612289
• Log P: 1.2613989
• Molar Refractivity: 118.1131 cm^3
• Polarizability: 36.256687 Å^3
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.86
• LOG S: -2.52
• Polar Surface Area: 96.09 Å^2
• Rotatable Bonds: 4