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

• ChemBase编号: 429802
• 分子式: C15H17N5OS2
• 平均质量: 347.45838
• 单一同位素质量: 347.08745219
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NCCCn1nc(nc1C)C
• Canonical SMILES: Cc1nn(c(n1)C)CCCNC(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C15H17N5OS2/c1-10-17-11(2)20(19-10)7-4-6-16-14(21)12-9-23-15(18-12)13-5-3-8-22-13/h3,5,8-9H,4,6-7H2,1-2H3,(H,16,21)
• InChIKey: RBDSQLBUOUCERT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-2-(thiophen-2-yl)-1,3-thiazole-4-carboxamide
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-2-(2-thienyl)-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.707478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9355195
• LogD (pH = 7.4): 1.9364522
• Log P: 1.9364641
• 摩尔折射率: 112.958 cm^3
• 极化性: 34.533222 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: 1.44
• LOG S: -2.96
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6