methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate

• ChemBase ID: 343364
• Molecular Formular: C22H22N4O5
• Molecular Mass: 422.43388
• Monoisotopic Mass: 422.15901982
• SMILES: n1(nccc1)CC(=O)Nc1cc(C(=O)OC)cc(c1)CNC(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCc1cc(NC(=O)Cn2cccn2)cc(c1)C(=O)OC
• InChI: InChI=1S/C22H22N4O5/c1-30-19-6-3-5-16(12-19)21(28)23-13-15-9-17(22(29)31-2)11-18(10-15)25-20(27)14-26-8-4-7-24-26/h3-12H,13-14H2,1-2H3,(H,23,28)(H,25,27)
• InChIKey: BXPOXLPPQNKPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[2-(1H-pyrazol-1-yl)acetamido]benzoate
• IUPAC Traditional name: methyl 3-{[(3-methoxyphenyl)formamido]methyl}-5-[2-(pyrazol-1-yl)acetamido]benzoate
• Synonyms: methyl 3-{[(3-methoxybenzoyl)amino]methyl}-5-[(1H-pyrazol-1-ylacetyl)amino]benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.835005
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.9578738
• LogD (pH = 7.4): 1.9579834
• Log P: 1.9579862
• Molar Refractivity: 126.3995 cm^3
• Polarizability: 42.85946 Å^3
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.52
• LOG S: -5.61
• Polar Surface Area: 111.55 Å^2
• Rotatable Bonds: 7