2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-one

• ChemBase ID: 715037
• Molecular Formular: C20H17N5OS
• Molecular Mass: 375.44688
• Monoisotopic Mass: 375.11538119
• SMILES: [nH]1c(nnc1C)SCC(=O)c1ccc(c2cc(c3n[nH]cc3)ccc2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)c1cccc(c1)c1n[nH]cc1)CSc1nnc([nH]1)C
• InChI: InChI=1S/C20H17N5OS/c1-13-22-20(25-23-13)27-12-19(26)15-7-5-14(6-8-15)16-3-2-4-17(11-16)18-9-10-21-24-18/h2-11H,12H2,1H3,(H,21,24)(H,22,23,25)
• InChIKey: CCYVIEZAGZDXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[3-(1H-pyrazol-3-yl)phenyl]phenyl}ethanone
• Synonyms: 2-[(5-methyl-4H-1,2,4-triazol-3-yl)thio]-1-[3'-(1H-pyrazol-3-yl)-4-biphenylyl]ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.41892
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2344315
• LogD (pH = 7.4): 3.2315824
• Log P: 3.2352295
• Molar Refractivity: 109.539 cm^3
• Polarizability: 43.164467 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.1
• LOG S: -4.58
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 6