4-[(diethylamino)methyl]-5-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]furan-2-carboxamide

• ChemBase ID: 318086
• Molecular Formular: C20H32N4O2
• Molecular Mass: 360.49368
• Monoisotopic Mass: 360.25252628
• SMILES: c1(n(ncc1)C(C(C)C)C)NC(=O)c1oc(c(c1)CN(CC)CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)Nc1ccnn1C(C(C)C)C)CC
• InChI: InChI=1S/C20H32N4O2/c1-7-17-16(13-23(8-2)9-3)12-18(26-17)20(25)22-19-10-11-21-24(19)15(6)14(4)5/h10-12,14-15H,7-9,13H2,1-6H3,(H,22,25)
• InChIKey: NOWVABABQBHJQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylamino)methyl]-5-ethyl-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]furan-2-carboxamide
• IUPAC Traditional name: 4-[(diethylamino)methyl]-5-ethyl-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]furan-2-carboxamide
• Synonyms: 4-[(diethylamino)methyl]-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]-5-ethyl-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.766704
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.078959
• LogD (pH = 7.4): 2.852662
• Log P: 3.680503
• Molar Refractivity: 118.0157 cm^3
• Polarizability: 40.082394 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.98
• LOG S: -5.23
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 9