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

• ChemBase ID: 752813
• Molecular Formular: C20H25N5O2S2
• Molecular Mass: 431.5748
• Monoisotopic Mass: 431.14496707
• SMILES: n1(c(nnc1CNC(=O)c1c(ccs1)C)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)c2sccc2C)nnc1SCCN(C)C
• InChI: InChI=1S/C20H25N5O2S2/c1-14-8-10-28-18(14)19(26)21-13-17-22-23-20(29-11-9-24(2)3)25(17)15-6-5-7-16(12-15)27-4/h5-8,10,12H,9,11,13H2,1-4H3,(H,21,26)
• InChIKey: HGOCWNOTUCLFKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.603112
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.19192678
• LogD (pH = 7.4): 1.956392
• Log P: 2.9879723
• Molar Refractivity: 130.9861 cm^3
• Polarizability: 45.71715 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.75
• LOG S: -5.0
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7