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

• ChemBase编号: 768921
• 分子式: C18H26N4O3S
• 平均质量: 378.48904
• 单一同位素质量: 378.17256171
• SMILES: n1(c(=O)n(nc1CC1CCN(S(=O)(=O)c2cc(ccc2)C)CC1)C)CC
• Canonical SMILES: CCn1c(CC2CCN(CC2)S(=O)(=O)c2cccc(c2)C)nn(c1=O)C
• InChI: InChI=1S/C18H26N4O3S/c1-4-22-17(19-20(3)18(22)23)13-15-8-10-21(11-9-15)26(24,25)16-7-5-6-14(2)12-16/h5-7,12,15H,4,8-11,13H2,1-3H3
• InChIKey: SUPRFYNBVBNQRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-1-methyl-3-{[1-(3-methylbenzenesulfonyl)piperidin-4-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-ethyl-2-methyl-5-{[1-(3-methylbenzenesulfonyl)piperidin-4-yl]methyl}-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-({1-[(3-methylphenyl)sulfonyl]piperidin-4-yl}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): 2.2694097
• LogD (pH = 7.4): 2.2694097
• Log P: 2.2694097
• 摩尔折射率: 101.0714 cm^3
• 极化性: 39.271423 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: 2.56
• LOG S: -4.15
• 极化表面积: 77.2 Å^2
• 可自由旋转的化学键: 4