N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-2-oxoacetamide

• ChemBase ID: 583725
• Molecular Formular: C13H13N3O3
• Molecular Mass: 259.26062
• Monoisotopic Mass: 259.09569129
• SMILES: n1[nH]c2c(c1CNC(=O)C(=O)c1occc1)CCC2
• Canonical SMILES: O=C(C(=O)c1ccco1)NCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C13H13N3O3/c17-12(11-5-2-6-19-11)13(18)14-7-10-8-3-1-4-9(8)15-16-10/h2,5-6H,1,3-4,7H2,(H,14,18)(H,15,16)
• InChIKey: PDSHZZNQKHBRGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-2-oxoacetamide
• IUPAC Traditional name: N-{1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}-2-(furan-2-yl)-2-oxoacetamide
• Synonyms: 2-(2-furyl)-2-oxo-N-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1705265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.8492625
• LogD (pH = 7.4): 0.8493091
• Log P: 0.8493758
• Molar Refractivity: 68.056 cm^3
• Polarizability: 25.101942 Å^3
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.43
• LOG S: -1.46
• Polar Surface Area: 87.99 Å^2
• Rotatable Bonds: 4