N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-benzofuran-2-carboxamide

• ChemBase ID: 670384
• Molecular Formular: C17H19N3O2
• Molecular Mass: 297.35166
• Monoisotopic Mass: 297.14772686
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1oc2c(c1)cccc2
• Canonical SMILES: O=C(c1cc2c(o1)cccc2)Nc1ccnn1C(C(C)C)C
• InChI: InChI=1S/C17H19N3O2/c1-11(2)12(3)20-16(8-9-18-20)19-17(21)15-10-13-6-4-5-7-14(13)22-15/h4-12H,1-3H3,(H,19,21)
• InChIKey: GBQITGYAXNNHNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]-1-benzofuran-2-carboxamide
• Synonyms: N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.907662
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3222177
• LogD (pH = 7.4): 3.3222709
• Log P: 3.3222845
• Molar Refractivity: 96.6298 cm^3
• Polarizability: 33.26184 Å^3
• Polar Surface Area: 60.06 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: 3.5
• LOG S: -4.36
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4