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

• ChemBase ID: 613621
• Molecular Formular: C24H27N5O2S
• Molecular Mass: 449.56848
• Monoisotopic Mass: 449.18854613
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2ccc(SC)cc2)CC1)NC(=O)c1c(C)cccc1
• Canonical SMILES: CSc1ccc(cc1)NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccccc1C
• InChI: InChI=1S/C24H27N5O2S/c1-17-5-3-4-6-21(17)23(30)27-22-11-14-25-29(22)19-12-15-28(16-13-19)24(31)26-18-7-9-20(32-2)10-8-18/h3-11,14,19H,12-13,15-16H2,1-2H3,(H,26,31)(H,27,30)
• InChIKey: VYKGNPSUUGPCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404768
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.8852494
• LogD (pH = 7.4): 3.8853183
• Log P: 3.8853197
• Molar Refractivity: 142.4024 cm^3
• Polarizability: 48.642124 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.42
• LOG S: -7.46
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 4