1-{2-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide

• ChemBase编号: 81558
• 分子式: C12H9ClN4OS
• 平均质量: 292.74406
• 单一同位素质量: 292.01855961
• SMILES: [N+](=[N-])=Nc1c(C(=O)Nc2cc(c(cc2)C)Cl)scc1
• Canonical SMILES: [N-]=[N+]=Nc1ccsc1C(=O)Nc1ccc(c(c1)Cl)C
• InChI: InChI=1S/C12H9ClN4OS/c1-7-2-3-8(6-9(7)13)15-12(18)11-10(16-17-14)4-5-19-11/h2-6H,1H3,(H,15,18)
• InChIKey: BDUJGEDLAGCTGD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide
• IUPAC传统名: 1-{2-[(3-chloro-4-methylphenyl)carbamoyl]thiophen-3-yl}triaz-2-yn-2-ium-1-ide
• 别名: N2-(3-chloro-4-methylphenyl)-3-azidothiophene-2-carboxamide

登记号

• MDL号: MFCD00211429
• PubChem SID: 162068677
• PubChem CID: 57359097

理论计算性质

• Acid pKa: 4.085914
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.7682962
• LogD (pH = 7.4): 5.7817235
• Log P: 4.189326
• 摩尔折射率: 98.6877 cm^3
• 极化性: 27.568893 Å^3
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true