3-[1-(1-benzoylpiperidin-4-yl)-1H-pyrazol-5-yl]-1-(2-chlorophenyl)urea

• ChemBase ID: 625591
• Molecular Formular: C22H22ClN5O2
• Molecular Mass: 423.89538
• Monoisotopic Mass: 423.14620265
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccccc2)CC1)NC(=O)Nc1c(Cl)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)c1ccccc1)Nc1ccccc1Cl
• InChI: InChI=1S/C22H22ClN5O2/c23-18-8-4-5-9-19(18)25-22(30)26-20-10-13-24-28(20)17-11-14-27(15-12-17)21(29)16-6-2-1-3-7-16/h1-10,13,17H,11-12,14-15H2,(H2,25,26,30)
• InChIKey: GZXUNZIEHNXCQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.833768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.3476636
• LogD (pH = 7.4): 3.347573
• Log P: 3.3477259
• Molar Refractivity: 129.4071 cm^3
• Polarizability: 43.70061 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: 2.27
• LOG S: -7.2
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4