1-ethyl-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 860774
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(c(n(nc1)CC)C)C(=O)NC(CCc1occc1)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)NC(CCc1ccco1)C
• InChI: InChI=1S/C15H21N3O2/c1-4-18-12(3)14(10-16-18)15(19)17-11(2)7-8-13-6-5-9-20-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,17,19)
• InChIKey: YWBNUHGKASDAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[4-(furan-2-yl)butan-2-yl]-5-methyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-N-[4-(furan-2-yl)butan-2-yl]-5-methylpyrazole-4-carboxamide
• Synonyms: 1-ethyl-N-[3-(2-furyl)-1-methylpropyl]-5-methyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880417
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.810364
• LogD (pH = 7.4): 1.810408
• Log P: 1.8104087
• Molar Refractivity: 89.7671 cm^3
• Polarizability: 29.178236 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.96
• LOG S: -2.88
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 6