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

• ChemBase ID: 672156
• Molecular Formular: C22H24N4O4
• Molecular Mass: 408.45036
• Monoisotopic Mass: 408.17975527
• SMILES: n1(ncc(c1)NC(=O)CCOc1ccccc1)CC(=O)NCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CNC(=O)Cn1ncc(c1)NC(=O)CCOc1ccccc1
• InChI: InChI=1S/C22H24N4O4/c1-29-20-9-5-6-17(12-20)13-23-22(28)16-26-15-18(14-24-26)25-21(27)10-11-30-19-7-3-2-4-8-19/h2-9,12,14-15H,10-11,13,16H2,1H3,(H,23,28)(H,25,27)
• InChIKey: XKWKIGZQRMQGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7711
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.8542339
• LogD (pH = 7.4): 1.8542334
• Log P: 1.8542511
• Molar Refractivity: 124.3652 cm^3
• Polarizability: 42.986763 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -4.57
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9