N-benzyl-4-[5-(3-phenylpropanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 526673
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCc2ccccc2)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)C(=O)NCc1ccccc1)CCc1ccccc1
• InChI: InChI=1S/C25H29N5O2/c31-24(12-11-20-7-3-1-4-8-20)28-23-13-16-27-30(23)22-14-17-29(18-15-22)25(32)26-19-21-9-5-2-6-10-21/h1-10,13,16,22H,11-12,14-15,17-19H2,(H,26,32)(H,28,31)
• InChIKey: GMNWZBNXADPUIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-[5-(3-phenylpropanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-benzyl-4-[5-(3-phenylpropanamido)pyrazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-benzyl-4-{5-[(3-phenylpropanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.49439
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.875245
• LogD (pH = 7.4): 2.8753185
• Log P: 2.87532
• Molar Refractivity: 136.3089 cm^3
• Polarizability: 47.551285 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -7.58
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7