6-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one

• ChemBase编号: 737355
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: n12c(=O)n(nc1CCC(c1n(nc(n1)CCOC)Cc1ccccc1)C2)C
• Canonical SMILES: COCCc1nn(c(n1)C1CCc2n(C1)c(=O)n(n2)C)Cc1ccccc1
• InChI: InChI=1S/C19H24N6O2/c1-23-19(26)24-13-15(8-9-17(24)22-23)18-20-16(10-11-27-2)21-25(18)12-14-6-4-3-5-7-14/h3-7,15H,8-13H2,1-2H3
• InChIKey: WUTMGRXKAJDYAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 6-[2-benzyl-5-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methyl-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 6-[1-benzyl-3-(2-methoxyethyl)-1H-1,2,4-triazol-5-yl]-2-methyl-5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.8850121
• LogD (pH = 7.4): 2.8850548
• Log P: 2.8850553
• 摩尔折射率: 112.8635 cm^3
• 极化性: 38.27932 Å^3
• 极化表面积: 75.85 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: 5
• 质子供体: 0
• Log P: -0.7
• LOG S: -2.6
• 极化表面积: 79.76 Å^2
• 可自由旋转的化学键: 6