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

• ChemBase ID: 793532
• Molecular Formular: C13H16ClN3O
• Molecular Mass: 265.73864
• Monoisotopic Mass: 265.09818983
• SMILES: c1(n[nH]c2c1CCC2)CN(Cc1oc(cc1)Cl)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCC2)Cc1ccc(o1)Cl
• InChI: InChI=1S/C13H16ClN3O/c1-17(7-9-5-6-13(14)18-9)8-12-10-3-2-4-11(10)15-16-12/h5-6H,2-4,7-8H2,1H3,(H,15,16)
• InChIKey: FNAIHVLCIFZLDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.417597
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2218431
• LogD (pH = 7.4): 2.1341033
• Log P: 2.1758528
• Molar Refractivity: 72.488 cm^3
• Polarizability: 27.250654 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.97
• LOG S: -2.67
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4