N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide

• ChemBase ID: 829629
• Molecular Formular: C11H14N6O2
• Molecular Mass: 262.26786
• Monoisotopic Mass: 262.11782372
• SMILES: c1(n[nH]c2c1CCC2)C(=O)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: O=c1[nH]nc([nH]1)C(NC(=O)c1n[nH]c2c1CCC2)C
• InChI: InChI=1S/C11H14N6O2/c1-5(9-13-11(19)17-16-9)12-10(18)8-6-3-2-4-7(6)14-15-8/h5H,2-4H2,1H3,(H,12,18)(H,14,15)(H2,13,16,17,19)
• InChIKey: MYNOQFQYDBEIDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• IUPAC Traditional name: N-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxamide
• Synonyms: N-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.382416
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): 0.2190803
• LogD (pH = 7.4): 0.17997618
• Log P: 0.21961054
• Molar Refractivity: 67.3616 cm^3
• Polarizability: 24.479345 Å^3
• Polar Surface Area: 111.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -1.72
• LOG S: -0.95
• Polar Surface Area: 119.32 Å^2
• Rotatable Bonds: 3