N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methyl-5-propyl-1-benzofuran-2-carboxamide

• ChemBase ID: 492237
• Molecular Formular: C20H25N3O2
• Molecular Mass: 339.4314
• Monoisotopic Mass: 339.19467706
• SMILES: c1(c(c2c(o1)ccc(c2)CCC)C)C(=O)NCCc1c([nH]nc1C)C
• Canonical SMILES: CCCc1ccc2c(c1)c(C)c(o2)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H25N3O2/c1-5-6-15-7-8-18-17(11-15)12(2)19(25-18)20(24)21-10-9-16-13(3)22-23-14(16)4/h7-8,11H,5-6,9-10H2,1-4H3,(H,21,24)(H,22,23)
• InChIKey: UYMQTJJNTOPTQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.829703
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.6875234
• LogD (pH = 7.4): 3.6908736
• Log P: 3.6909165
• Molar Refractivity: 100.8323 cm^3
• Polarizability: 38.365147 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.54
• LOG S: -6.27
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 4