2-methyl-6-[3-methyl-5-(2-propyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

• ChemBase编号: 486241
• 分子式: C15H17N5S
• 平均质量: 299.39398
• 单一同位素质量: 299.12046657
• SMILES: c1(n(nc(n1)C)c1nc(ccc1)C)c1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)c1nc(nn1c1cccc(n1)C)C
• InChI: InChI=1S/C15H17N5S/c1-4-6-14-18-12(9-21-14)15-17-11(3)19-20(15)13-8-5-7-10(2)16-13/h5,7-9H,4,6H2,1-3H3
• InChIKey: DGLPLODGUJSSPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-methyl-5-(2-propyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]pyridine
• IUPAC传统名: 2-methyl-6-[3-methyl-5-(2-propyl-1,3-thiazol-4-yl)-1,2,4-triazol-1-yl]pyridine
• 别名: 2-methyl-6-[3-methyl-5-(2-propyl-1,3-thiazol-4-yl)-1H-1,2,4-triazol-1-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.7296338
• LogD (pH = 7.4): 3.7299082
• Log P: 3.7299118
• 摩尔折射率: 94.5729 cm^3
• 极化性: 31.989437 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.94
• LOG S: -3.89
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4