3-cyclopropyl-5-[5-(1H-imidazol-2-yl)thiophen-2-yl]-1H-1,2,4-triazole

• ChemBase编号: 824841
• 分子式: C12H11N5S
• 平均质量: 257.31424
• 单一同位素质量: 257.07351638
• SMILES: n1c(c2sc(c3ncc[nH]3)cc2)[nH]nc1C1CC1
• Canonical SMILES: c1cnc([nH]1)c1ccc(s1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C12H11N5S/c1-2-7(1)10-15-12(17-16-10)9-4-3-8(18-9)11-13-5-6-14-11/h3-7H,1-2H2,(H,13,14)(H,15,16,17)
• InChIKey: OMDQZSXQPMOETE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[5-(1H-imidazol-2-yl)thiophen-2-yl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-5-[5-(1H-imidazol-2-yl)thiophen-2-yl]-1H-1,2,4-triazole
• 别名: 3-cyclopropyl-5-[5-(1H-imidazol-2-yl)-2-thienyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.505117
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.022758
• LogD (pH = 7.4): 2.3146718
• Log P: 2.3532865
• 摩尔折射率: 90.7751 cm^3
• 极化性: 27.008879 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.06
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 3