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

• ChemBase编号: 863873
• 分子式: C17H17N7OS
• 平均质量: 367.42818
• 单一同位素质量: 367.1215292
• SMILES: n12c(=O)n(nc1CCC(c1n(ncn1)c1cc3sc(nc3cc1)C)C2)C
• Canonical SMILES: Cc1nc2c(s1)cc(cc2)n1ncnc1C1CCc2n(C1)c(=O)n(n2)C
• InChI: InChI=1S/C17H17N7OS/c1-10-20-13-5-4-12(7-14(13)26-10)24-16(18-9-19-24)11-3-6-15-21-22(2)17(25)23(15)8-11/h4-5,7,9,11H,3,6,8H2,1-2H3
• InChIKey: FACUWXYTJDHFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-2H,3H,5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• IUPAC传统名: 2-methyl-6-[2-(2-methyl-1,3-benzothiazol-6-yl)-1,2,4-triazol-3-yl]-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-one
• 别名: 2-methyl-6-[1-(2-methyl-1,3-benzothiazol-6-yl)-1H-1,2,4-triazol-5-yl]-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): 1.9162295
• LogD (pH = 7.4): 1.9199159
• Log P: 1.9199631
• 摩尔折射率: 97.4434 cm^3
• 极化性: 38.088764 Å^3
• 极化表面积: 79.51 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: -0.36
• LOG S: -2.88
• 极化表面积: 83.42 Å^2
• 可自由旋转的化学键: 2