1-(2-chlorophenyl)-3-{1-[1-(3,4-dimethylbenzoyl)piperidin-4-yl]-1H-pyrazol-5-yl}urea

• ChemBase ID: 337182
• Molecular Formular: C24H26ClN5O2
• Molecular Mass: 451.94854
• Monoisotopic Mass: 451.17750278
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(c(cc2)C)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)c1ccc(c(c1)C)C
• InChI: InChI=1S/C24H26ClN5O2/c1-16-7-8-18(15-17(16)2)23(31)29-13-10-19(11-14-29)30-22(9-12-26-30)28-24(32)27-21-6-4-3-5-20(21)25/h3-9,12,15,19H,10-11,13-14H2,1-2H3,(H2,27,28,32)
• InChIKey: JEOHCFWCIUEQPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.3745065
• LogD (pH = 7.4): 4.374416
• Log P: 4.3745685
• Molar Refractivity: 139.4895 cm^3
• Polarizability: 47.222805 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.22
• LOG S: -8.14
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4