1-[3-(furan-2-yl)phenyl]-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}piperidin-4-amine

• ChemBase ID: 765742
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: c1(c2c(nn1C)CCC2)NC1CCN(c2cc(c3occc3)ccc2)CC1
• Canonical SMILES: Cn1nc2c(c1NC1CCN(CC1)c1cccc(c1)c1ccco1)CCC2
• InChI: InChI=1S/C22H26N4O/c1-25-22(19-7-3-8-20(19)24-25)23-17-10-12-26(13-11-17)18-6-2-5-16(15-18)21-9-4-14-27-21/h2,4-6,9,14-15,17,23H,3,7-8,10-13H2,1H3
• InChIKey: VNFPKUXVBBHVAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(furan-2-yl)phenyl]-N-{2-methyl-2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}piperidin-4-amine
• IUPAC Traditional name: 1-[3-(furan-2-yl)phenyl]-N-{2-methyl-4H,5H,6H-cyclopenta[c]pyrazol-3-yl}piperidin-4-amine
• Synonyms: N-{1-[3-(2-furyl)phenyl]-4-piperidinyl}-2-methyl-2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-amine

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 46.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3211765
• LogD (pH = 7.4): 3.4680142
• Log P: 3.4701748
• Molar Refractivity: 120.3426 cm^3
• Polarizability: 41.71014 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 46.23 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 1
• Log P: 4.24
• LOG S: -5.46