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

• ChemBase ID: 417460
• Molecular Formular: C24H27N5O4
• Molecular Mass: 449.50228
• Monoisotopic Mass: 449.20630437
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(cc2)OC)CC1)NC(=O)Nc1c(OC)cccc1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1OC
• InChI: InChI=1S/C24H27N5O4/c1-32-19-9-7-17(8-10-19)23(30)28-15-12-18(13-16-28)29-22(11-14-25-29)27-24(31)26-20-5-3-4-6-21(20)33-2/h3-11,14,18H,12-13,15-16H2,1-2H3,(H2,26,27,31)
• InChIKey: PYOIGEBBNDEDJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721219
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4282758
• LogD (pH = 7.4): 2.4281409
• Log P: 2.4283385
• Molar Refractivity: 137.5287 cm^3
• Polarizability: 46.861885 Å^3
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.24
• LOG S: -6.41
• Polar Surface Area: 97.72 Å^2
• Rotatable Bonds: 4