3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-methyl-N-[(4-phenoxyphenyl)methyl]benzamide

• ChemBase ID: 470505
• Molecular Formular: C27H26N4O4
• Molecular Mass: 470.51974
• Monoisotopic Mass: 470.19540533
• SMILES: n1(ncc(c1)NC(=O)COC)c1cc(C(=O)N(Cc2ccc(Oc3ccccc3)cc2)C)ccc1
• Canonical SMILES: COCC(=O)Nc1cnn(c1)c1cccc(c1)C(=O)N(Cc1ccc(cc1)Oc1ccccc1)C
• InChI: InChI=1S/C27H26N4O4/c1-30(17-20-11-13-25(14-12-20)35-24-9-4-3-5-10-24)27(33)21-7-6-8-23(15-21)31-18-22(16-28-31)29-26(32)19-34-2/h3-16,18H,17,19H2,1-2H3,(H,29,32)
• InChIKey: OFKVMZAPFGMQLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2-methoxyacetamido)-1H-pyrazol-1-yl]-N-methyl-N-[(4-phenoxyphenyl)methyl]benzamide
• IUPAC Traditional name: 3-[4-(2-methoxyacetamido)pyrazol-1-yl]-N-methyl-N-[(4-phenoxyphenyl)methyl]benzamide
• Synonyms: 3-{4-[(methoxyacetyl)amino]-1H-pyrazol-1-yl}-N-methyl-N-(4-phenoxybenzyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.090944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.645396
• LogD (pH = 7.4): 3.6453216
• Log P: 3.6454058
• Molar Refractivity: 135.4613 cm^3
• Polarizability: 51.252457 Å^3
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.4
• LOG S: -6.38
• Polar Surface Area: 85.69 Å^2
• Rotatable Bonds: 8