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

• ChemBase编号: 463141
• 分子式: C18H24N4O4S
• 平均质量: 392.47256
• 单一同位素质量: 392.15182627
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2ccc(S(=O)(=O)C)cc2)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)C(=O)c1ccc(cc1)S(=O)(=O)C
• InChI: InChI=1S/C18H24N4O4S/c1-4-22-16(19-20(2)18(22)24)13-9-11-21(12-10-13)17(23)14-5-7-15(8-6-14)27(3,25)26/h5-8,13H,4,9-12H2,1-3H3
• InChIKey: WXIWVOFCBSHLKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.669691
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6523047
• LogD (pH = 7.4): 0.6523048
• Log P: 0.6523048
• 摩尔折射率: 102.3792 cm^3
• 极化性: 39.250057 Å^3
• 极化表面积: 90.36 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: -2.04
• LOG S: -1.63
• 极化表面积: 94.27 Å^2
• 可自由旋转的化学键: 4