N-(furan-2-ylmethyl)-1-methyl-N-(2-phenylethyl)-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 783162
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N(Cc1occc1)CCc1ccccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N(Cc1ccco1)CCc1ccccc1)C
• InChI: InChI=1S/C21H25N3O2/c1-3-8-18-15-20(23(2)22-18)21(25)24(16-19-11-7-14-26-19)13-12-17-9-5-4-6-10-17/h4-7,9-11,14-15H,3,8,12-13,16H2,1-2H3
• InChIKey: JHIMQFMWFWIDML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1-methyl-N-(2-phenylethyl)-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-2-methyl-N-(2-phenylethyl)-5-propylpyrazole-3-carboxamide
• Synonyms: N-(2-furylmethyl)-1-methyl-N-(2-phenylethyl)-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 38.754066 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6933398
• LogD (pH = 7.4): 3.693427
• Log P: 3.6934283
• Molar Refractivity: 113.9012 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3
• H Donor: 0
• Log P: 2.87
• LOG S: -4.21