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

• ChemBase ID: 439508
• Molecular Formular: C22H29N5O2
• Molecular Mass: 395.49796
• Monoisotopic Mass: 395.23212519
• SMILES: c1(n(ncc1)C1CCN(C(=O)NCC=C)CC1)NC(=O)CCCc1ccccc1
• Canonical SMILES: C=CCNC(=O)N1CCC(CC1)n1nccc1NC(=O)CCCc1ccccc1
• InChI: InChI=1S/C22H29N5O2/c1-2-14-23-22(29)26-16-12-19(13-17-26)27-20(11-15-24-27)25-21(28)10-6-9-18-7-4-3-5-8-18/h2-5,7-8,11,15,19H,1,6,9-10,12-14,16-17H2,(H,23,29)(H,25,28)
• InChIKey: KXCBCSIPMOTRRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.500678
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3265903
• LogD (pH = 7.4): 2.326664
• Log P: 2.3266652
• Molar Refractivity: 125.46 cm^3
• Polarizability: 43.244373 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.23
• LOG S: -6.68
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8