3-[1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 840948
• 分子式: C16H20N6O4S
• 平均质量: 392.4328
• 单一同位素质量: 392.12667415
• SMILES: S(=O)(=O)(c1c2c(non2)ccc1)N1CCC(c2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)S(=O)(=O)c1cccc2c1non2
• InChI: InChI=1S/C16H20N6O4S/c1-3-22-15(17-20(2)16(22)23)11-7-9-21(10-8-11)27(24,25)13-6-4-5-12-14(13)19-26-18-12/h4-6,11H,3,7-10H2,1-2H3
• InChIKey: MTRQBKXMXXCVKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidin-4-yl]-4-ethyl-1-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-[1-(2,1,3-benzoxadiazole-4-sulfonyl)piperidin-4-yl]-4-ethyl-2-methyl-1,2,4-triazol-3-one
• 别名: 5-[1-(2,1,3-benzoxadiazol-4-ylsulfonyl)piperidin-4-yl]-4-ethyl-2-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9174094
• LogD (pH = 7.4): 0.9174094
• Log P: 0.9174094
• 摩尔折射率: 97.5319 cm^3
• 极化性: 38.393757 Å^3
• 极化表面积: 112.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.23
• LOG S: -3.17
• 极化表面积: 116.12 Å^2
• 可自由旋转的化学键: 3