N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}morpholine-4-carboxamide

• ChemBase ID: 632274
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(n(nc(c1)C)Cc1c(Cl)cccc1)NC(=O)N1CCOCC1
• Canonical SMILES: O=C(N1CCOCC1)Nc1cc(nn1Cc1ccccc1Cl)C
• InChI: InChI=1S/C16H19ClN4O2/c1-12-10-15(18-16(22)20-6-8-23-9-7-20)21(19-12)11-13-4-2-3-5-14(13)17/h2-5,10H,6-9,11H2,1H3,(H,18,22)
• InChIKey: ROPMOHIHJGTEMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-3-methyl-1H-pyrazol-5-yl}morpholine-4-carboxamide
• IUPAC Traditional name: N-{2-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl}morpholine-4-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-3-methyl-1H-pyrazol-5-yl]morpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.180738
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0828152
• LogD (pH = 7.4): 2.0832946
• Log P: 2.0833013
• Molar Refractivity: 100.6312 cm^3
• Polarizability: 33.67281 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.65
• LOG S: -3.05
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 3