2-({4-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]phenyl}sulfanyl)acetamide

• ChemBase ID: 818320
• Molecular Formular: C16H14N4OS
• Molecular Mass: 310.37356
• Monoisotopic Mass: 310.08883209
• SMILES: n1n(ccc1c1cnccc1)c1ccc(SCC(=O)N)cc1
• Canonical SMILES: NC(=O)CSc1ccc(cc1)n1ccc(n1)c1cccnc1
• InChI: InChI=1S/C16H14N4OS/c17-16(21)11-22-14-5-3-13(4-6-14)20-9-7-15(19-20)12-2-1-8-18-10-12/h1-10H,11H2,(H2,17,21)
• InChIKey: LXIMBRAYGZPIMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-[3-(pyridin-3-yl)-1H-pyrazol-1-yl]phenyl}sulfanyl)acetamide
• IUPAC Traditional name: 2-({4-[3-(pyridin-3-yl)pyrazol-1-yl]phenyl}sulfanyl)acetamide
• Synonyms: 2-{[4-(3-pyridin-3-yl-1H-pyrazol-1-yl)phenyl]thio}acetamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.9
• LOG S: -3.09
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.8437378
• LogD (pH = 7.4): 1.8621504
• Log P: 1.8623915
• Molar Refractivity: 87.8403 cm^3
• Polarizability: 35.416298 Å^3
• Polar Surface Area: 73.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.83456
• H Acceptors: 3
• H Donor: 1