3-chloro-4-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

• ChemBase ID: 683726
• Molecular Formular: C14H12ClFN4OS
• Molecular Mass: 338.7876832
• Monoisotopic Mass: 338.04043792
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NCCc1ncnn1C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NCCc1ncnn1C
• InChI: InChI=1S/C14H12ClFN4OS/c1-20-10(18-7-19-20)5-6-17-14(21)13-12(15)11-8(16)3-2-4-9(11)22-13/h2-4,7H,5-6H2,1H3,(H,17,21)
• InChIKey: AQDMLIPUCHJAEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide
• IUPAC Traditional name: 3-chloro-4-fluoro-N-[2-(2-methyl-1,2,4-triazol-3-yl)ethyl]-1-benzothiophene-2-carboxamide
• Synonyms: 3-chloro-4-fluoro-N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-1-benzothiophene-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.400994
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.578663
• LogD (pH = 7.4): 2.578764
• Log P: 2.5787656
• Molar Refractivity: 94.895 cm^3
• Polarizability: 31.981382 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.85
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 4