3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea

• ChemBase ID: 319112
• Molecular Formular: C23H31N5O2
• Molecular Mass: 409.52454
• Monoisotopic Mass: 409.24777526
• SMILES: c1(n(ncc1)C1CCN(CC1)CC1CC=CCC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)CC1CCC=CC1
• InChI: InChI=1S/C23H31N5O2/c1-30-21-10-6-5-9-20(21)25-23(29)26-22-11-14-24-28(22)19-12-15-27(16-13-19)17-18-7-3-2-4-8-18/h2-3,5-6,9-11,14,18-19H,4,7-8,12-13,15-17H2,1H3,(H2,25,26,29)
• InChIKey: CTJJDJZAWKVOBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]-1H-pyrazol-5-yl}-1-(2-methoxyphenyl)urea
• IUPAC Traditional name: 3-{2-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]pyrazol-3-yl}-1-(2-methoxyphenyl)urea
• Synonyms: N-{1-[1-(3-cyclohexen-1-ylmethyl)-4-piperidinyl]-1H-pyrazol-5-yl}-N'-(2-methoxyphenyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.793604
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.20058219
• LogD (pH = 7.4): 0.7267675
• Log P: 2.8965044
• Molar Refractivity: 132.9854 cm^3
• Polarizability: 45.25847 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.6
• LOG S: -5.77
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 5