2-(4-chlorophenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 496263
• Molecular Formular: C19H18ClN3O
• Molecular Mass: 339.81872
• Monoisotopic Mass: 339.11383989
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2ccc(Cl)cc2)C)cc1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C19H18ClN3O/c1-22(19(24)13-15-3-7-17(20)8-4-15)14-16-5-9-18(10-6-16)23-12-2-11-21-23/h2-12H,13-14H2,1H3
• InChIKey: TZRFLDVJSCCWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(4-chlorophenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(4-chlorophenyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -4.46
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 3.26

JChem

• Molar Refractivity: 96.7603 cm^3
• Polarizability: 37.429382 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6656828
• LogD (pH = 7.4): 3.6657393
• Log P: 3.66574