N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 395102
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCCc1cc2c(OCO2)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCCc1ccc2c(c1)OCO2)C(C)C
• InChI: InChI=1S/C18H23N3O3/c1-4-21-15(10-14(20-21)12(2)3)18(22)19-8-7-13-5-6-16-17(9-13)24-11-23-16/h5-6,9-10,12H,4,7-8,11H2,1-3H3,(H,19,22)
• InChIKey: DZJHXYDRGSABHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2H-1,3-benzodioxol-5-yl)ethyl]-2-ethyl-5-isopropylpyrazole-3-carboxamide
• Synonyms: N-[2-(1,3-benzodioxol-5-yl)ethyl]-1-ethyl-3-isopropyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.411813
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7634196
• LogD (pH = 7.4): 2.7634904
• Log P: 2.7634914
• Molar Refractivity: 102.49 cm^3
• Polarizability: 34.77797 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: 2.36
• LOG S: -3.62
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 6