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

• ChemBase ID: 442751
• Molecular Formular: C14H12ClFN4OS
• Molecular Mass: 338.7876832
• Monoisotopic Mass: 338.04043792
• SMILES: c1(c(c2c(s1)cccc2F)Cl)C(=O)NC(c1n(cnn1)C)C
• Canonical SMILES: O=C(c1sc2c(c1Cl)c(F)ccc2)NC(c1nncn1C)C
• InChI: InChI=1S/C14H12ClFN4OS/c1-7(13-19-17-6-20(13)2)18-14(21)12-11(15)10-8(16)4-3-5-9(10)22-12/h3-7H,1-2H3,(H,18,21)
• InChIKey: SQYUHOCNKXTBTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.3556
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.313813
• LogD (pH = 7.4): 2.3139293
• Log P: 2.3139312
• Molar Refractivity: 84.6797 cm^3
• Polarizability: 31.988783 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.0
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3