N-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 405999
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc2c(c1)OCO2)CC(C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-21-15(9-14(20-21)7-12(2)3)18(22)19-10-13-5-6-16-17(8-13)24-11-23-16/h5-6,8-9,12H,4,7,10-11H2,1-3H3,(H,19,22)
• InChIKey: NDZYTTLZDTYWHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-2-ethyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-isobutyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.395068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.66335
• LogD (pH = 7.4): 2.6634307
• Log P: 2.6634316
• Molar Refractivity: 102.3101 cm^3
• Polarizability: 34.77624 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: 2.96
• LOG S: -4.13
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6