methyl 2-({[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate

• ChemBase ID: 840992
• Molecular Formular: C23H23N3O3
• Molecular Mass: 389.44702
• Monoisotopic Mass: 389.17394161
• SMILES: c1(c(c2oc3c(c2)cccc3)nn(c1)Cc1ccccc1)CN(CC(=O)OC)C
• Canonical SMILES: COC(=O)CN(Cc1cn(nc1c1cc2c(o1)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C23H23N3O3/c1-25(16-22(27)28-2)14-19-15-26(13-17-8-4-3-5-9-17)24-23(19)21-12-18-10-6-7-11-20(18)29-21/h3-12,15H,13-14,16H2,1-2H3
• InChIKey: BZCREJJMXQEYNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}(methyl)amino)acetate
• IUPAC Traditional name: methyl 2-({[3-(1-benzofuran-2-yl)-1-benzylpyrazol-4-yl]methyl}(methyl)amino)acetate
• Synonyms: methyl N-{[3-(1-benzofuran-2-yl)-1-benzyl-1H-pyrazol-4-yl]methyl}-N-methylglycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0054061
• LogD (pH = 7.4): 3.7750828
• Log P: 3.8030534
• Molar Refractivity: 122.4532 cm^3
• Polarizability: 45.370476 Å^3
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.48
• LOG S: -4.56
• Polar Surface Area: 60.5 Å^2
• Rotatable Bonds: 7