N-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide

• ChemBase ID: 663716
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1c(C)cccc1
• Canonical SMILES: O=C(Nc1cnn(c1)CC(=O)NCc1ccccc1C)CCOc1ccccc1
• InChI: InChI=1S/C22H24N4O3/c1-17-7-5-6-8-18(17)13-23-22(28)16-26-15-19(14-24-26)25-21(27)11-12-29-20-9-3-2-4-10-20/h2-10,14-15H,11-13,16H2,1H3,(H,23,28)(H,25,27)
• InChIKey: KMIYPHNVMHUTOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-3-phenoxypropanamide
• IUPAC Traditional name: N-[1-({[(2-methylphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]-3-phenoxypropanamide
• Synonyms: N-(1-{2-[(2-methylbenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-3-phenoxypropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.771346
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5253265
• LogD (pH = 7.4): 2.525326
• Log P: 2.525344
• Molar Refractivity: 122.9432 cm^3
• Polarizability: 42.221996 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.04
• LOG S: -5.01
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9