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

• ChemBase ID: 746579
• Molecular Formular: C24H31N5O3
• Molecular Mass: 437.53464
• Monoisotopic Mass: 437.24268988
• SMILES: c1(n(ncc1)C1CCN(C(=O)CC2=CCCCC2)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1NC(=O)Nc1ccnn1C1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H31N5O3/c1-32-21-10-6-5-9-20(21)26-24(31)27-22-11-14-25-29(22)19-12-15-28(16-13-19)23(30)17-18-7-3-2-4-8-18/h5-7,9-11,14,19H,2-4,8,12-13,15-17H2,1H3,(H2,26,27,31)
• InChIKey: RBZMIUDKTXKQHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6282966
• LogD (pH = 7.4): 2.628162
• Log P: 2.6283596
• Molar Refractivity: 137.0223 cm^3
• Polarizability: 46.873463 Å^3
• Polar Surface Area: 88.49 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: 2.57
• LOG S: -6.66
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 5