4-({3-[2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine

• ChemBase ID: 616604
• Molecular Formular: C24H33N5O3
• Molecular Mass: 439.55052
• Monoisotopic Mass: 439.25833994
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCN(CC1)CCOc1cc(CN2CCOCC2)ccc1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCN(CC1)CCOc1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C24H33N5O3/c30-24(23-21-5-2-6-22(21)25-26-23)29-9-7-27(8-10-29)13-16-32-20-4-1-3-19(17-20)18-28-11-14-31-15-12-28/h1,3-4,17H,2,5-16,18H2,(H,25,26)
• InChIKey: GANKOYXEUBOMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({3-[2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({3-[2-(4-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperazin-1-yl)ethoxy]phenyl}methyl)morpholine
• Synonyms: 3-[(4-{2-[3-(4-morpholinylmethyl)phenoxy]ethyl}-1-piperazinyl)carbonyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.936689
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.14539059
• LogD (pH = 7.4): 1.8364455
• Log P: 1.9471172
• Molar Refractivity: 125.3774 cm^3
• Polarizability: 47.43913 Å^3
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.3
• LOG S: -1.96
• Polar Surface Area: 73.93 Å^2
• Rotatable Bonds: 7