N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide

• ChemBase编号: 767423
• 分子式: C14H15N5OS2
• 平均质量: 333.4318
• 单一同位素质量: 333.07180213
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCc1n(cnn1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5OS2/c1-2-19-9-16-18-12(19)5-6-15-13(20)10-8-22-14(17-10)11-4-3-7-21-11/h3-4,7-9H,2,5-6H2,1H3,(H,15,20)
• InChIKey: TVJHLVXQWBDVCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.702199
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4301763
• LogD (pH = 7.4): 1.4303361
• Log P: 1.4303383
• 摩尔折射率: 98.3163 cm^3
• 极化性: 32.78563 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.5
• LOG S: -2.91
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6