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

• ChemBase编号: 486638
• 分子式: C16H19N5OS2
• 平均质量: 361.48496
• 单一同位素质量: 361.10310225
• SMILES: c1(nc(sc1)c1sccc1)C(=O)NC(c1ncnn1C)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)c1csc(n1)c1cccs1)C
• InChI: InChI=1S/C16H19N5OS2/c1-10(2)7-11(14-17-9-18-21(14)3)19-15(22)12-8-24-16(20-12)13-5-4-6-23-13/h4-6,8-11H,7H2,1-3H3,(H,19,22)
• InChIKey: OSRPIFHGKHQECQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.94442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2559366
• LogD (pH = 7.4): 3.2559664
• Log P: 3.2559779
• 摩尔折射率: 117.0456 cm^3
• 极化性: 36.438595 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: 2.55
• LOG S: -4.01
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 6