N-(4-chlorophenyl)-4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 474040
• Molecular Formular: C23H24ClN5O2
• Molecular Mass: 437.92196
• Monoisotopic Mass: 437.16185271
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2ccc(Cl)cc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: Clc1ccc(cc1)NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C23H24ClN5O2/c1-16-4-2-3-5-20(16)22(30)27-21-10-13-25-29(21)19-11-14-28(15-12-19)23(31)26-18-8-6-17(24)7-9-18/h2-10,13,19H,11-12,14-15H2,1H3,(H,26,31)(H,27,30)
• InChIKey: YWWGRMJQPPBELL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-[5-(2-methylbenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-(4-chlorophenyl)-4-[5-(2-methylbenzamido)pyrazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-(4-chlorophenyl)-4-{5-[(2-methylbenzoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.333988
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8610768
• LogD (pH = 7.4): 3.8611457
• Log P: 3.8611472
• Molar Refractivity: 134.4483 cm^3
• Polarizability: 45.63621 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: 2.87
• LOG S: -7.39
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4