N-benzyl-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide

• ChemBase ID: 335861
• Molecular Formular: C26H29N5O4
• Molecular Mass: 475.53956
• Monoisotopic Mass: 475.22195443
• SMILES: n1(ncc(c1)NC(=O)Cc1c(OC)cccc1)CC(=O)N(C[C@H]1NC(=O)CC1)Cc1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)N(Cc1ccccc1)C[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C26H29N5O4/c1-35-23-10-6-5-9-20(23)13-25(33)29-22-14-27-31(17-22)18-26(34)30(15-19-7-3-2-4-8-19)16-21-11-12-24(32)28-21/h2-10,14,17,21H,11-13,15-16,18H2,1H3,(H,28,32)(H,29,33)/t21-/m0/s1
• InChIKey: CYKXNXLFHYHDDP-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• IUPAC Traditional name: N-benzyl-2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-{[(2S)-5-oxopyrrolidin-2-yl]methyl}acetamide
• Synonyms: N-{1-[2-(benzyl{[(2S)-5-oxo-2-pyrrolidinyl]methyl}amino)-2-oxoethyl]-1H-pyrazol-4-yl}-2-(2-methoxyphenyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.70187
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.4669662
• LogD (pH = 7.4): 1.4669628
• Log P: 1.4669836
• Molar Refractivity: 143.2814 cm^3
• Polarizability: 50.157246 Å^3
• Polar Surface Area: 105.56 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: 1.98
• LOG S: -3.63
• Polar Surface Area: 105.56 Å^2
• Rotatable Bonds: 9