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

• ChemBase编号: 345932
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: n1(c(=O)n(nc1C1CCN(S(=O)(=O)CC=C)CC1)C)Cc1ccccc1
• Canonical SMILES: C=CCS(=O)(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C18H24N4O3S/c1-3-13-26(24,25)21-11-9-16(10-12-21)17-19-20(2)18(23)22(17)14-15-7-5-4-6-8-15/h3-8,16H,1,9-14H2,2H3
• InChIKey: AUXUWPVOFYCJKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-benzyl-1-methyl-3-[1-(prop-2-ene-1-sulfonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-benzyl-2-methyl-5-[1-(prop-2-ene-1-sulfonyl)piperidin-4-yl]-1,2,4-triazol-3-one
• 别名: 5-[1-(allylsulfonyl)piperidin-4-yl]-4-benzyl-2-methyl-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): 1.7039648
• LogD (pH = 7.4): 1.7039648
• Log P: 1.7039648
• 摩尔折射率: 100.4566 cm^3
• 极化性: 39.135082 Å^3
• 极化表面积: 73.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.53
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 5