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

• ChemBase ID: 465062
• Molecular Formular: C19H25FN4O
• Molecular Mass: 344.4264032
• Monoisotopic Mass: 344.20123966
• SMILES: c1(n(nc(c1)CC)C)C(=O)NC1CN(Cc2c(F)cccc2)CCC1
• Canonical SMILES: CCc1nn(c(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C19H25FN4O/c1-3-15-11-18(23(2)22-15)19(25)21-16-8-6-10-24(13-16)12-14-7-4-5-9-17(14)20/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,21,25)
• InChIKey: OZDDBMXZMRPXND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.533047
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.015896
• LogD (pH = 7.4): 2.4166265
• Log P: 2.5787134
• Molar Refractivity: 108.0917 cm^3
• Polarizability: 36.44345 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.2
• LOG S: -4.2
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4