N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-4-[(diethylamino)methyl]-5-ethylfuran-2-carboxamide

• ChemBase ID: 712378
• Molecular Formular: C19H28N4O2
• Molecular Mass: 344.45122
• Monoisotopic Mass: 344.22122616
• SMILES: c1(cc(oc1CC)C(=O)NCc1n[nH]c(c1)C1CC1)CN(CC)CC
• Canonical SMILES: CCN(Cc1cc(oc1CC)C(=O)NCc1n[nH]c(c1)C1CC1)CC
• InChI: InChI=1S/C19H28N4O2/c1-4-17-14(12-23(5-2)6-3)9-18(25-17)19(24)20-11-15-10-16(22-21-15)13-7-8-13/h9-10,13H,4-8,11-12H2,1-3H3,(H,20,24)(H,21,22)
• InChIKey: BGWLXTQVJGVBLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770059
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.41966644
• LogD (pH = 7.4): 1.354589
• Log P: 2.218365
• Molar Refractivity: 100.2585 cm^3
• Polarizability: 37.332645 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.69
• LOG S: -4.01
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 9