N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide

• ChemBase ID: 349593
• Molecular Formular: C20H20ClN3O2
• Molecular Mass: 369.8447
• Monoisotopic Mass: 369.12440458
• SMILES: C(=O)(N(Cc1c(ccc(c1)Cl)OCC)C)c1cc(n2nccc2)ccc1
• Canonical SMILES: CCOc1ccc(cc1CN(C(=O)c1cccc(c1)n1cccn1)C)Cl
• InChI: InChI=1S/C20H20ClN3O2/c1-3-26-19-9-8-17(21)12-16(19)14-23(2)20(25)15-6-4-7-18(13-15)24-11-5-10-22-24/h4-13H,3,14H2,1-2H3
• InChIKey: KCKIOQGVAOQBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(1H-pyrazol-1-yl)benzamide
• IUPAC Traditional name: N-[(5-chloro-2-ethoxyphenyl)methyl]-N-methyl-3-(pyrazol-1-yl)benzamide
• Synonyms: N-(5-chloro-2-ethoxybenzyl)-N-methyl-3-(1H-pyrazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.884654
• LogD (pH = 7.4): 3.8847106
• Log P: 3.8847113
• Molar Refractivity: 103.9207 cm^3
• Polarizability: 39.725784 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.24
• LOG S: -4.66
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 6