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

• ChemBase ID: 337789
• Molecular Formular: C22H22N4O4
• Molecular Mass: 406.43448
• Monoisotopic Mass: 406.1641052
• SMILES: n1(nc(cc1)C)CC(=O)NCc1cc(C(=O)OC)cc(NC(=O)c2ccccc2)c1
• Canonical SMILES: COC(=O)c1cc(CNC(=O)Cn2ccc(n2)C)cc(c1)NC(=O)c1ccccc1
• InChI: InChI=1S/C22H22N4O4/c1-15-8-9-26(25-15)14-20(27)23-13-16-10-18(22(29)30-2)12-19(11-16)24-21(28)17-6-4-3-5-7-17/h3-12H,13-14H2,1-2H3,(H,23,27)(H,24,28)
• InChIKey: WVKGCGVXOIROMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-benzamido-5-{[2-(3-methyl-1H-pyrazol-1-yl)acetamido]methyl}benzoate
• IUPAC Traditional name: methyl 3-benzamido-5-{[2-(3-methylpyrazol-1-yl)acetamido]methyl}benzoate
• Synonyms: methyl 3-(benzoylamino)-5-({[(3-methyl-1H-pyrazol-1-yl)acetyl]amino}methyl)benzoate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.985829
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.246142
• LogD (pH = 7.4): 2.2470155
• Log P: 2.2470276
• Molar Refractivity: 124.5278 cm^3
• Polarizability: 42.26757 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: 2.23
• LOG S: -5.54
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 7