methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]methyl}benzoate

• ChemBase ID: 421513
• Molecular Formular: C25H25N5O5
• Molecular Mass: 475.4965
• Monoisotopic Mass: 475.18556893
• SMILES: c1(n(nc(c1)C)C)C(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)CC1NC(=O)c2c1cccc2
• Canonical SMILES: COC(=O)c1cc(CNC(=O)CC2NC(=O)c3c2cccc3)cc(c1)NC(=O)c1cc(nn1C)C
• InChI: InChI=1S/C25H25N5O5/c1-14-8-21(30(2)29-14)24(33)27-17-10-15(9-16(11-17)25(34)35-3)13-26-22(31)12-20-18-6-4-5-7-19(18)23(32)28-20/h4-11,20H,12-13H2,1-3H3,(H,26,31)(H,27,33)(H,28,32)
• InChIKey: MDRXESRBYNGMKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(1,3-dimethyl-1H-pyrazole-5-amido)-5-{[2-(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-(2,5-dimethylpyrazole-3-amido)-5-{[2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamido]methyl}benzoate
• Synonyms: methyl 3-{[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]amino}-5-({[(3-oxo-2,3-dihydro-1H-isoindol-1-yl)acetyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.597892
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.2892779
• LogD (pH = 7.4): 1.2893487
• Log P: 1.2893523
• Molar Refractivity: 141.3046 cm^3
• Polarizability: 48.02402 Å^3
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 1.54
• LOG S: -6.42
• Polar Surface Area: 131.42 Å^2
• Rotatable Bonds: 7