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

• ChemBase编号: 626890
• 分子式: C17H16N4O2S
• 平均质量: 340.39954
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N1,N3-dimethyl-5-[2-(thiophen-3-yl)-1H-imidazol-1-yl]benzene-1,3-dicarboxamide
• IUPAC传统名: N1,N3-dimethyl-5-[2-(thiophen-3-yl)imidazol-1-yl]benzene-1,3-dicarboxamide
• 别名: N,N'-dimethyl-5-[2-(3-thienyl)-1H-imidazol-1-yl]isophthalamide

理论计算性质

JChem

• Acid pKa: 14.302119
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.345441
• LogD (pH = 7.4): 1.6828703
• Log P: 1.6902553
• 摩尔折射率: 114.164 cm^3
• 极化性: 35.692253 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.1
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4