1-(2-chlorophenyl)-3-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)urea

• ChemBase ID: 774754
• Molecular Formular: C25H28ClN5O
• Molecular Mass: 449.97572
• Monoisotopic Mass: 449.19823822
• SMILES: c1(n(ncc1)C1CCN(C/C(=C/c2ccccc2)/C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: C/C(=C\c1ccccc1)/CN1CCC(CC1)n1nccc1NC(=O)Nc1ccccc1Cl
• InChI: InChI=1S/C25H28ClN5O/c1-19(17-20-7-3-2-4-8-20)18-30-15-12-21(13-16-30)31-24(11-14-27-31)29-25(32)28-23-10-6-5-9-22(23)26/h2-11,14,17,21H,12-13,15-16,18H2,1H3,(H2,28,29,32)/b19-17+
• InChIKey: PUKNEECPDSRFAX-HTXNQAPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chlorophenyl)-3-(1-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}-1H-pyrazol-5-yl)urea
• IUPAC Traditional name: 1-(2-chlorophenyl)-3-(2-{1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}pyrazol-3-yl)urea
• Synonyms: N-(2-chlorophenyl)-N'-(1-{1-[(2E)-2-methyl-3-phenyl-2-propen-1-yl]-4-piperidinyl}-1H-pyrazol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Log P: 4.844407
• Molar Refractivity: 143.6786 cm^3
• Polarizability: 49.487865 Å^3
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 10.836006
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9278033
• LogD (pH = 7.4): 3.6693788

供应商提供(Chembridge)

• Log P: 4.62
• LOG S: -7.09
• Polar Surface Area: 62.19 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 2