2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase ID: 595684
• Molecular Formular: C19H18ClN3O2
• Molecular Mass: 355.81812
• Monoisotopic Mass: 355.10875451
• SMILES: n1(nccc1)c1ccc(CN(C(=O)Cc2cc(c(cc2)O)Cl)C)cc1
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C19H18ClN3O2/c1-22(19(25)12-15-5-8-18(24)17(20)11-15)13-14-3-6-16(7-4-14)23-10-2-9-21-23/h2-11,24H,12-13H2,1H3
• InChIKey: YUYXRSHJEOFSCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC Traditional name: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• Synonyms: 2-(3-chloro-4-hydroxyphenyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.9332547
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.36053
• LogD (pH = 7.4): 3.2514784
• Log P: 3.3621745
• Molar Refractivity: 98.7412 cm^3
• Polarizability: 38.052845 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.49
• LOG S: -3.34
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5