methyl (2S)-2-({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)-2-phenylacetate

• ChemBase ID: 560132
• Molecular Formular: C28H26N4O4
• Molecular Mass: 482.53044
• Monoisotopic Mass: 482.19540533
• SMILES: n1(ncc(c1)NC(=O)c1c(cc(cc1)C)C)c1ccc(C(=O)N[C@H](C(=O)OC)c2ccccc2)cc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)NC(=O)c1ccc(cc1)n1ncc(c1)NC(=O)c1ccc(cc1C)C
• InChI: InChI=1S/C28H26N4O4/c1-18-9-14-24(19(2)15-18)27(34)30-22-16-29-32(17-22)23-12-10-21(11-13-23)26(33)31-25(28(35)36-3)20-7-5-4-6-8-20/h4-17,25H,1-3H3,(H,30,34)(H,31,33)/t25-/m0/s1
• InChIKey: ITHZGFRLUWZUCF-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-({4-[4-(2,4-dimethylbenzamido)-1H-pyrazol-1-yl]phenyl}formamido)-2-phenylacetate
• IUPAC Traditional name: methyl (2S)-2-({4-[4-(2,4-dimethylbenzamido)pyrazol-1-yl]phenyl}formamido)-2-phenylacetate
• Synonyms: methyl (2S)-[(4-{4-[(2,4-dimethylbenzoyl)amino]-1H-pyrazol-1-yl}benzoyl)amino](phenyl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.591559
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.8124065
• LogD (pH = 7.4): 4.812415
• Log P: 4.812415
• Molar Refractivity: 139.2223 cm^3
• Polarizability: 52.255127 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 4.41
• LOG S: -8.39
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7