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

• ChemBase ID: 766928
• Molecular Formular: C23H25FN4O2
• Molecular Mass: 408.4686032
• Monoisotopic Mass: 408.19615428
• SMILES: n1(ncc(c1)C(=O)NC1CN(Cc2c(F)cccc2)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C23H25FN4O2/c1-30-22-11-5-4-10-21(22)28-15-18(13-25-28)23(29)26-19-8-6-12-27(16-19)14-17-7-2-3-9-20(17)24/h2-5,7,9-11,13,15,19H,6,8,12,14,16H2,1H3,(H,26,29)
• InChIKey: WVBVTSHHRCNTKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.398246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7940724
• LogD (pH = 7.4): 3.1744044
• Log P: 3.3270936
• Molar Refractivity: 114.9173 cm^3
• Polarizability: 43.85502 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.29
• LOG S: -5.06
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 5