2-(2H-1,3-benzodioxol-5-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 534668
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(c(cnn1CCCC)C)NC(=O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C17H21N3O3/c1-3-4-7-20-17(12(2)10-18-20)19-16(21)9-13-5-6-14-15(8-13)23-11-22-14/h5-6,8,10H,3-4,7,9,11H2,1-2H3,(H,19,21)
• InChIKey: JVWQTQDCBFKRLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-(2H-1,3-benzodioxol-5-yl)-N-(2-butyl-4-methylpyrazol-3-yl)acetamide
• Synonyms: 2-(1,3-benzodioxol-5-yl)-N-(1-butyl-4-methyl-1H-pyrazol-5-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.026776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0229347
• LogD (pH = 7.4): 3.023
• Log P: 3.023001
• Molar Refractivity: 98.4813 cm^3
• Polarizability: 33.139774 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.99
• LOG S: -3.2
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6