3-(4-fluorophenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide

• ChemBase ID: 564249
• Molecular Formular: C22H25FN4OS
• Molecular Mass: 412.5235032
• Monoisotopic Mass: 412.17331066
• SMILES: n1(c(nnc1CCNC(=O)c1cc(c2ccc(cc2)F)ccc1)SCC(C)C)C
• Canonical SMILES: CC(CSc1nnc(n1C)CCNC(=O)c1cccc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H25FN4OS/c1-15(2)14-29-22-26-25-20(27(22)3)11-12-24-21(28)18-6-4-5-17(13-18)16-7-9-19(23)10-8-16/h4-10,13,15H,11-12,14H2,1-3H3,(H,24,28)
• InChIKey: GQQCQBBQSUJWGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
• IUPAC Traditional name: 3-(4-fluorophenyl)-N-(2-{4-methyl-5-[(2-methylpropyl)sulfanyl]-1,2,4-triazol-3-yl}ethyl)benzamide
• Synonyms: 4'-fluoro-N-{2-[5-(isobutylthio)-4-methyl-4H-1,2,4-triazol-3-yl]ethyl}-3-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.080961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.469831
• LogD (pH = 7.4): 4.4698877
• Log P: 4.4698887
• Molar Refractivity: 118.118 cm^3
• Polarizability: 45.159817 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.43
• LOG S: -7.88
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7