N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-methylthiophene-2-carboxamide

• ChemBase ID: 540612
• Molecular Formular: C14H21N5OS2
• Molecular Mass: 339.47944
• Monoisotopic Mass: 339.11875232
• SMILES: n1(c(nnc1CNC(=O)c1sc(cc1)C)SCCN(C)C)C
• Canonical SMILES: CN(CCSc1nnc(n1C)CNC(=O)c1ccc(s1)C)C
• InChI: InChI=1S/C14H21N5OS2/c1-10-5-6-11(22-10)13(20)15-9-12-16-17-14(19(12)4)21-8-7-18(2)3/h5-6H,7-9H2,1-4H3,(H,15,20)
• InChIKey: FUEIHFNOIUNKJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-methylthiophene-2-carboxamide
• IUPAC Traditional name: N-[(5-{[2-(dimethylamino)ethyl]sulfanyl}-4-methyl-1,2,4-triazol-3-yl)methyl]-5-methylthiophene-2-carboxamide
• Synonyms: N-[(5-{[2-(dimethylamino)ethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]-5-methyl-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.396899
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1977465
• LogD (pH = 7.4): 0.5637218
• Log P: 1.6201246
• Molar Refractivity: 94.4411 cm^3
• Polarizability: 34.72464 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.27
• LOG S: -4.0
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 6