N-[2-(1-methyl-1H-1,2,4-triazol-5-yl)ethyl]-2-propyl-1,3-thiazole-4-carboxamide

• ChemBase编号: 853099
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: c1(nc(sc1)CCC)C(=O)NCCc1ncnn1C
• Canonical SMILES: CCCc1scc(n1)C(=O)NCCc1ncnn1C
• InChI: InChI=1S/C12H17N5OS/c1-3-4-11-16-9(7-19-11)12(18)13-6-5-10-14-8-15-17(10)2/h7-8H,3-6H2,1-2H3,(H,13,18)
• InChIKey: DPTYBGFKEJNEKY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.612524
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1362625
• LogD (pH = 7.4): 1.1363659
• Log P: 1.1363672
• 摩尔折射率: 85.2546 cm^3
• 极化性: 27.438194 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: 0.29
• LOG S: -2.79
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6