N-[1-({[(2,4-dimethoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide

• ChemBase ID: 480485
• Molecular Formular: C24H26N4O5
• Molecular Mass: 450.48704
• Monoisotopic Mass: 450.19031995
• SMILES: n1(ncc(c1)NC(=O)CCC(=O)c1ccccc1)CC(=O)NCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)Cn1ncc(c1)NC(=O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C24H26N4O5/c1-32-20-9-8-18(22(12-20)33-2)13-25-24(31)16-28-15-19(14-26-28)27-23(30)11-10-21(29)17-6-4-3-5-7-17/h3-9,12,14-15H,10-11,13,16H2,1-2H3,(H,25,31)(H,27,30)
• InChIKey: HIRNQYDZCUKFQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-({[(2,4-dimethoxyphenyl)methyl]carbamoyl}methyl)-1H-pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• IUPAC Traditional name: N-[1-({[(2,4-dimethoxyphenyl)methyl]carbamoyl}methyl)pyrazol-4-yl]-4-oxo-4-phenylbutanamide
• Synonyms: N-(1-{2-[(2,4-dimethoxybenzyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-4-oxo-4-phenylbutanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.817507
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.5217481
• LogD (pH = 7.4): 1.5217494
• Log P: 1.5217654
• Molar Refractivity: 134.8773 cm^3
• Polarizability: 46.736748 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.24
• LOG S: -4.63
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 9