N1,N3-dimethyl-5-[2-(thiophen-3-yl)-1H-imidazol-1-yl]benzene-1,3-dicarboxamide

• ChemBase ID: 626890
• Molecular Formular: C17H16N4O2S
• Molecular Mass: 340.39954
• Monoisotopic Mass: 340.09939677
• SMILES: c1(n(c2cc(C(=O)NC)cc(C(=O)NC)c2)ccn1)c1cscc1
• Canonical SMILES: CNC(=O)c1cc(cc(c1)n1ccnc1c1cscc1)C(=O)NC
• InChI: InChI=1S/C17H16N4O2S/c1-18-16(22)12-7-13(17(23)19-2)9-14(8-12)21-5-4-20-15(21)11-3-6-24-10-11/h3-10H,1-2H3,(H,18,22)(H,19,23)
• InChIKey: KGUYOZGJEKJZHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1,N3-dimethyl-5-[2-(thiophen-3-yl)-1H-imidazol-1-yl]benzene-1,3-dicarboxamide
• IUPAC Traditional name: N1,N3-dimethyl-5-[2-(thiophen-3-yl)imidazol-1-yl]benzene-1,3-dicarboxamide
• Synonyms: N,N'-dimethyl-5-[2-(3-thienyl)-1H-imidazol-1-yl]isophthalamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.302119
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.345441
• LogD (pH = 7.4): 1.6828703
• Log P: 1.6902553
• Molar Refractivity: 114.164 cm^3
• Polarizability: 35.692253 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.66
• LOG S: -3.1
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 4