N,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 523140
• Molecular Formular: C15H21N3O2
• Molecular Mass: 275.34614
• Monoisotopic Mass: 275.16337693
• SMILES: c1(C(=O)N(Cc2oc(cc2)C)C)c(nn(c1)CCC)C
• Canonical SMILES: CCCn1nc(c(c1)C(=O)N(Cc1ccc(o1)C)C)C
• InChI: InChI=1S/C15H21N3O2/c1-5-8-18-10-14(12(3)16-18)15(19)17(4)9-13-7-6-11(2)20-13/h6-7,10H,5,8-9H2,1-4H3
• InChIKey: IJWZWTDWSNJNFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N,3-dimethyl-N-[(5-methylfuran-2-yl)methyl]-1-propylpyrazole-4-carboxamide
• Synonyms: N,3-dimethyl-N-[(5-methyl-2-furyl)methyl]-1-propyl-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6939461
• LogD (pH = 7.4): 1.6940782
• Log P: 1.6940799
• Molar Refractivity: 89.8505 cm^3
• Polarizability: 29.100536 Å^3
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.72
• LOG S: -2.68
• Polar Surface Area: 51.27 Å^2
• Rotatable Bonds: 5