1-ethyl-5-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 636692
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCc1cc2c(OC(C2)C)cc1
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCc1ccc2c(c1)CC(O2)C
• InChI: InChI=1S/C17H21N3O2/c1-4-20-12(3)15(10-19-20)17(21)18-9-13-5-6-16-14(8-13)7-11(2)22-16/h5-6,8,10-11H,4,7,9H2,1-3H3,(H,18,21)
• InChIKey: IIMHODDIYQHJLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-5-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-ethyl-5-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]pyrazole-4-carboxamide
• Synonyms: 1-ethyl-5-methyl-N-[(2-methyl-2,3-dihydro-1-benzofuran-5-yl)methyl]-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.764262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0550122
• LogD (pH = 7.4): 2.055056
• Log P: 2.0550568
• Molar Refractivity: 97.639 cm^3
• Polarizability: 32.169903 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.54
• LOG S: -3.55
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4