N-(1,2-diphenylethyl)-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamide

• ChemBase ID: 635677
• Molecular Formular: C28H28N4O3
• Molecular Mass: 468.54692
• Monoisotopic Mass: 468.21614078
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)NC(Cc1ccccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NC(c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C28H28N4O3/c1-35-26-15-9-8-14-23(26)17-27(33)30-24-18-29-32(19-24)20-28(34)31-25(22-12-6-3-7-13-22)16-21-10-4-2-5-11-21/h2-15,18-19,25H,16-17,20H2,1H3,(H,30,33)(H,31,34)
• InChIKey: AMURXFXPHJZKFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-diphenylethyl)-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamide
• IUPAC Traditional name: N-(1,2-diphenylethyl)-2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetamide
• Synonyms: N-(1-{2-[(1,2-diphenylethyl)amino]-2-oxoethyl}-1H-pyrazol-4-yl)-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.007559
• LogD (pH = 7.4): 4.007555
• Log P: 4.007576
• Molar Refractivity: 147.4634 cm^3
• Polarizability: 51.88804 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.0
• LOG S: -6.52
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9