1-methyl-4-phenyl-3-[1-(prop-2-ene-1-sulfonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 375738
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)CC=C)CCC1)c1ccccc1
• Canonical SMILES: C=CCS(=O)(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C17H22N4O3S/c1-3-12-25(23,24)20-11-7-8-14(13-20)16-18-19(2)17(22)21(16)15-9-5-4-6-10-15/h3-6,9-10,14H,1,7-8,11-13H2,2H3
• InChIKey: BAFJXHMRHGLDPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-phenyl-3-[1-(prop-2-ene-1-sulfonyl)piperidin-3-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 2-methyl-4-phenyl-5-[1-(prop-2-ene-1-sulfonyl)piperidin-3-yl]-1,2,4-triazol-3-one
• 别名: 5-[1-(allylsulfonyl)piperidin-3-yl]-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7933576
• LogD (pH = 7.4): 1.7933576
• Log P: 1.7933576
• 摩尔折射率: 95.4676 cm^3
• 极化性: 37.286114 Å^3
• 极化表面积: 73.29 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: 0.71
• LOG S: -2.45
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4