N-ethyl-4-[5-(4-phenylbutanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 569358
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C21H29N5O2/c1-2-22-21(28)25-15-12-18(13-16-25)26-19(11-14-23-26)24-20(27)10-6-9-17-7-4-3-5-8-17/h3-5,7-8,11,14,18H,2,6,9-10,12-13,15-16H2,1H3,(H,22,28)(H,24,27)
• InChIKey: JEEURMSNRKRNAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-4-[5-(4-phenylbutanamido)-1H-pyrazol-1-yl]piperidine-1-carboxamide
• IUPAC Traditional name: N-ethyl-4-[5-(4-phenylbutanamido)pyrazol-1-yl]piperidine-1-carboxamide
• Synonyms: N-ethyl-4-{5-[(4-phenylbutanoyl)amino]-1H-pyrazol-1-yl}-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.506763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9521486
• LogD (pH = 7.4): 1.9522221
• Log P: 1.9522233
• Molar Refractivity: 121.0459 cm^3
• Polarizability: 41.64723 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: 2.07
• LOG S: -6.46
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6