methyl (2S)-2-(2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamido)-2-phenylacetate

• ChemBase ID: 543565
• Molecular Formular: C23H24N4O5
• Molecular Mass: 436.46046
• Monoisotopic Mass: 436.17466989
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)Cn1ncc(c1)NC(=O)Cc1ccccc1OC
• InChI: InChI=1S/C23H24N4O5/c1-31-19-11-7-6-10-17(19)12-20(28)25-18-13-24-27(14-18)15-21(29)26-22(23(30)32-2)16-8-4-3-5-9-16/h3-11,13-14,22H,12,15H2,1-2H3,(H,25,28)(H,26,29)/t22-/m0/s1
• InChIKey: QXRTZJAFDZTZCX-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}acetamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-(2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}acetamido)-2-phenylacetate
• Synonyms: methyl (2S)-{[(4-{[(2-methoxyphenyl)acetyl]amino}-1H-pyrazol-1-yl)acetyl]amino}(phenyl)acetate

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 11.22971
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7704905
• LogD (pH = 7.4): 1.7704498
• Log P: 1.7705083
• Molar Refractivity: 129.0246 cm^3
• Polarizability: 44.933743 Å^3
• Polar Surface Area: 111.55 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 8
• H Acceptors: 7
• H Donor: 2
• Log P: 2.1
• LOG S: -5.62
• Polar Surface Area: 111.55 Å^2