N-(1-ethyl-1H-pyrazol-4-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide

• ChemBase ID: 360804
• Molecular Formular: C14H18N4O2
• Molecular Mass: 274.31832
• Monoisotopic Mass: 274.14297584
• SMILES: C(=O)(N1C(c2occc2)CCC1)Nc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)NC(=O)N1CCCC1c1ccco1
• InChI: InChI=1S/C14H18N4O2/c1-2-17-10-11(9-15-17)16-14(19)18-7-3-5-12(18)13-6-4-8-20-13/h4,6,8-10,12H,2-3,5,7H2,1H3,(H,16,19)
• InChIKey: INYCNHUDVLAXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-ethyl-1H-pyrazol-4-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
• IUPAC Traditional name: N-(1-ethylpyrazol-4-yl)-2-(furan-2-yl)pyrrolidine-1-carboxamide
• Synonyms: N-(1-ethyl-1H-pyrazol-4-yl)-2-(2-furyl)pyrrolidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.27325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3596942
• LogD (pH = 7.4): 1.3596596
• Log P: 1.3597151
• Molar Refractivity: 87.2578 cm^3
• Polarizability: 28.043606 Å^3
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.99
• LOG S: -2.05
• Polar Surface Area: 63.3 Å^2
• Rotatable Bonds: 3