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

• ChemBase ID: 638025
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c1(nc(on1)CN(Cc1c2c(n[nH]1)CCC2)C)c1occc1
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C15H17N5O2/c1-20(8-12-10-4-2-5-11(10)17-18-12)9-14-16-15(19-22-14)13-6-3-7-21-13/h3,6-7H,2,4-5,8-9H2,1H3,(H,17,18)
• InChIKey: DVQBSZJMRGYONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671315
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5094007
• LogD (pH = 7.4): 2.075502
• Log P: 2.0906177
• Molar Refractivity: 92.9807 cm^3
• Polarizability: 30.713453 Å^3
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.23
• LOG S: -1.42
• Polar Surface Area: 83.98 Å^2
• Rotatable Bonds: 5