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

• ChemBase编号: 709356
• 分子式: C17H24N4O4S
• 平均质量: 380.46186
• 单一同位素质量: 380.15182627
• SMILES: n1(c(=O)n(nc1C1CCN(S(=O)(=O)c2cc(OC)ccc2)CC1)C)CC
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1CCC(CC1)c1nn(c(=O)n1CC)C
• InChI: InChI=1S/C17H24N4O4S/c1-4-21-16(18-19(2)17(21)22)13-8-10-20(11-9-13)26(23,24)15-7-5-6-14(12-15)25-3/h5-7,12-13H,4,8-11H2,1-3H3
• InChIKey: HGALPSFWOORRKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4097155
• LogD (pH = 7.4): 1.4097155
• Log P: 1.4097155
• 摩尔折射率: 97.9183 cm^3
• 极化性: 38.22275 Å^3
• 极化表面积: 82.52 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: 5
• 质子供体: 0
• Log P: 0.66
• LOG S: -2.54
• 极化表面积: 86.43 Å^2
• 可自由旋转的化学键: 4