3-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1H-pyrazole-5-carboxamide

• ChemBase ID: 331007
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1([nH]nc(c1C)CC)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1n[nH]c(c1C)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C19H25FN4O/c1-3-17-13(2)18(23-22-17)19(25)21-15-8-6-10-24(12-15)11-14-7-4-5-9-16(14)20/h4-5,7,9,15H,3,6,8,10-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: HRCLNHPUSFIKOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-ethyl-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}-4-methyl-2H-pyrazole-3-carboxamide
• Synonyms: 3-ethyl-N-[1-(2-fluorobenzyl)-3-piperidinyl]-4-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.800517
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3687371
• LogD (pH = 7.4): 2.7940507
• Log P: 2.968459
• Molar Refractivity: 97.9169 cm^3
• Polarizability: 36.447166 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.71
• LOG S: -4.0
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4