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

• ChemBase ID: 820902
• Molecular Formular: C23H24ClN5O2
• Molecular Mass: 437.92196
• Monoisotopic Mass: 437.16185271
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2cc(ccc2)C)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccccc1Cl)Nc1ccnn1C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C23H24ClN5O2/c1-16-5-4-6-17(15-16)22(30)28-13-10-18(11-14-28)29-21(9-12-25-29)27-23(31)26-20-8-3-2-7-19(20)24/h2-9,12,15,18H,10-11,13-14H2,1H3,(H2,26,27,31)
• InChIKey: REQHPCYFHURMGF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.861085
• LogD (pH = 7.4): 3.8609946
• Log P: 3.8611472
• Molar Refractivity: 134.4483 cm^3
• Polarizability: 45.461605 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: 2.77
• LOG S: -7.73
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4