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

• ChemBase ID: 516655
• Molecular Formular: C17H15N3OS
• Molecular Mass: 309.3855
• Monoisotopic Mass: 309.09358312
• SMILES: n1c(c2cc(c3ccc(SCC(=O)N)cc3)ccc2)cc[nH]1
• Canonical SMILES: NC(=O)CSc1ccc(cc1)c1cccc(c1)c1n[nH]cc1
• InChI: InChI=1S/C17H15N3OS/c18-17(21)11-22-15-6-4-12(5-7-15)13-2-1-3-14(10-13)16-8-9-19-20-16/h1-10H,11H2,(H2,18,21)(H,19,20)
• InChIKey: BGHDRJXHANXVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.79455
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9454844
• LogD (pH = 7.4): 2.9456527
• Log P: 2.9456549
• Molar Refractivity: 90.4591 cm^3
• Polarizability: 37.047176 Å^3
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.08
• LOG S: -4.08
• Polar Surface Area: 71.77 Å^2
• Rotatable Bonds: 5