4-[5-(3-phenylpropanamido)-1H-pyrazol-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide

• ChemBase ID: 463820
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC=C)CC1)NC(=O)CCc1ccccc1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCc1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-13-22-21(28)25-15-11-18(12-16-25)26-19(10-14-23-26)24-20(27)9-8-17-6-4-3-5-7-17/h2-7,10,14,18H,1,8-9,11-13,15-16H2,(H,22,28)(H,24,27)
• InChIKey: VJLUMVANDHQGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[5-(3-phenylpropanamido)-1H-pyrazol-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: 4-[5-(3-phenylpropanamido)pyrazol-1-yl]-N-(prop-2-en-1-yl)piperidine-1-carboxamide
• Synonyms: N-allyl-4-{5-[(3-phenylpropanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.493268
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8820218
• LogD (pH = 7.4): 1.8820953
• Log P: 1.8820965
• Molar Refractivity: 120.859 cm^3
• Polarizability: 41.40419 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: 1.85
• LOG S: -6.39
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7