3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 763060
• 分子式: C18H17N5OS
• 平均质量: 351.42548
• 单一同位素质量: 351.11538119
• SMILES: n12c(sc(n1)c1c(=O)n(c(cc1)C)CC)nnc2Cc1ccccc1
• Canonical SMILES: CCn1c(C)ccc(c1=O)c1nn2c(s1)nnc2Cc1ccccc1
• InChI: InChI=1S/C18H17N5OS/c1-3-22-12(2)9-10-14(17(22)24)16-21-23-15(19-20-18(23)25-16)11-13-7-5-4-6-8-13/h4-10H,3,11H2,1-2H3
• InChIKey: MCTWUIVGNOZJJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-ethyl-6-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 3-{3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-1-ethyl-6-methylpyridin-2-one
• 别名: 3-(3-benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-1-ethyl-6-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.651454
• LogD (pH = 7.4): 2.6514556
• Log P: 2.6514556
• 摩尔折射率: 122.3689 cm^3
• 极化性: 36.40502 Å^3
• 极化表面积: 63.39 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: 3.05
• LOG S: -4.37
• 极化表面积: 65.08 Å^2
• 可自由旋转的化学键: 4