4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}benzamide

• ChemBase ID: 545162
• Molecular Formular: C20H21N3O2S
• Molecular Mass: 367.46464
• Monoisotopic Mass: 367.13544793
• SMILES: n1(nccc1)c1ccc(CN(C(=O)c2ccc(SCCO)cc2)C)cc1
• Canonical SMILES: OCCSc1ccc(cc1)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C20H21N3O2S/c1-22(20(25)17-5-9-19(10-6-17)26-14-13-24)15-16-3-7-18(8-4-16)23-12-2-11-21-23/h2-12,24H,13-15H2,1H3
• InChIKey: OLZVFSOKEYGPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}benzamide
• IUPAC Traditional name: 4-[(2-hydroxyethyl)sulfanyl]-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}benzamide
• Synonyms: 4-[(2-hydroxyethyl)thio]-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.482791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7599022
• LogD (pH = 7.4): 2.7599587
• Log P: 2.7599595
• Molar Refractivity: 107.1585 cm^3
• Polarizability: 40.858364 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.15
• LOG S: -3.71
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7