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

• ChemBase编号: 557417
• 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)NCc1n(cnn1)CCC
• Canonical SMILES: CCCn1cnnc1CNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H15N5OS2/c1-2-5-19-9-16-18-12(19)7-15-13(20)10-8-22-14(17-10)11-4-3-6-21-11/h3-4,6,8-9H,2,5,7H2,1H3,(H,15,20)
• InChIKey: QSRGAIRPDHXYHW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.5262
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7157292
• LogD (pH = 7.4): 1.7158463
• Log P: 1.7158478
• 摩尔折射率: 98.1409 cm^3
• 极化性: 32.784733 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: 1.96
• LOG S: -3.3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6