N-(2-ethylphenyl)-4-[5-(4-methoxybenzamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 592022
• Molecular Formular: C25H29N5O3
• Molecular Mass: 447.52946
• Monoisotopic Mass: 447.22703981
• SMILES: c1(n(ncc1)C1CCN(C(=O)Nc2c(CC)cccc2)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: CCc1ccccc1NC(=O)N1CCC(CC1)n1nccc1NC(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C25H29N5O3/c1-3-18-6-4-5-7-22(18)27-25(32)29-16-13-20(14-17-29)30-23(12-15-26-30)28-24(31)19-8-10-21(33-2)11-9-19/h4-12,15,20H,3,13-14,16-17H2,1-2H3,(H,27,32)(H,28,31)
• InChIKey: WMDISYQQSDNPQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.352397
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5439296
• LogD (pH = 7.4): 3.5439985
• Log P: 3.544
• Molar Refractivity: 140.7077 cm^3
• Polarizability: 48.120842 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.26
• LOG S: -6.76
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 4