1-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

• ChemBase编号: 424022
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: n1(c(nc(n1)C)c1cc2nnn(c2cc1)C)c1cc(ncc1)C
• Canonical SMILES: Cc1nn(c(n1)c1ccc2c(c1)nnn2C)c1ccnc(c1)C
• InChI: InChI=1S/C16H15N7/c1-10-8-13(6-7-17-10)23-16(18-11(2)20-23)12-4-5-15-14(9-12)19-21-22(15)3/h4-9H,1-3H3
• InChIKey: NMSUZASGJLUELD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole
• IUPAC传统名: 1-methyl-5-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1,2,3-benzotriazole
• 别名: 1-methyl-5-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-benzotriazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6897492
• LogD (pH = 7.4): 1.4907153
• Log P: 2.176814
• 摩尔折射率: 108.9705 cm^3
• 极化性: 34.638454 Å^3
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.22
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 2