methyl 3-(2-chlorobenzamido)-5-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]benzoate

• ChemBase ID: 635548
• Molecular Formular: C25H22ClN5O4
• Molecular Mass: 491.92628
• Monoisotopic Mass: 491.13603189
• SMILES: c12n(nc(c1)C(=O)NCc1cc(C(=O)OC)cc(NC(=O)c3c(Cl)cccc3)c1)c(cc(n2)C)C
• Canonical SMILES: COC(=O)c1cc(CNC(=O)c2cc3n(n2)c(C)cc(n3)C)cc(c1)NC(=O)c1ccccc1Cl
• InChI: InChI=1S/C25H22ClN5O4/c1-14-8-15(2)31-22(28-14)12-21(30-31)24(33)27-13-16-9-17(25(34)35-3)11-18(10-16)29-23(32)19-6-4-5-7-20(19)26/h4-12H,13H2,1-3H3,(H,27,33)(H,29,32)
• InChIKey: SJEAVACPPXQVQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chlorobenzamido)-5-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]benzoate
• IUPAC Traditional name: methyl 3-(2-chlorobenzamido)-5-[({5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl}formamido)methyl]benzoate
• Synonyms: methyl 3-[(2-chlorobenzoyl)amino]-5-({[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.056275
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.867946
• LogD (pH = 7.4): 3.8679411
• Log P: 3.8679504
• Molar Refractivity: 144.0941 cm^3
• Polarizability: 49.162685 Å^3
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 4.56
• LOG S: -7.91
• Polar Surface Area: 114.69 Å^2
• Rotatable Bonds: 6