N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 592378
• Molecular Formular: C17H22ClN3O2
• Molecular Mass: 335.82848
• Monoisotopic Mass: 335.14005464
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)NCC(c1c(Cl)cccc1)O
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)NCC(c1ccccc1Cl)O)C)C
• InChI: InChI=1S/C17H22ClN3O2/c1-11(2)8-12-9-15(21(3)20-12)17(23)19-10-16(22)13-6-4-5-7-14(13)18/h4-7,9,11,16,22H,8,10H2,1-3H3,(H,19,23)
• InChIKey: FOMFWPYPKVDAJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-2-methyl-5-(2-methylpropyl)pyrazole-3-carboxamide
• Synonyms: N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-isobutyl-1-methyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6570122
• LogD (pH = 7.4): 2.6570988
• Log P: 2.6571
• Molar Refractivity: 102.5619 cm^3
• Polarizability: 34.807655 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.24
• LOG S: -3.56
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 6