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

• ChemBase编号: 488523
• 分子式: C15H28N6O3S
• 平均质量: 372.48622
• 单一同位素质量: 372.19435979
• SMILES: n1(c(=O)n(nc1C1CCN(S(=O)(=O)N2CCN(CC2)C)CC1)C)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCN(CC1)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H28N6O3S/c1-4-21-14(16-18(3)15(21)22)13-5-7-19(8-6-13)25(23,24)20-11-9-17(2)10-12-20/h13H,4-12H2,1-3H3
• InChIKey: BYPGZZIPHJIJRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8901457
• LogD (pH = 7.4): -0.7803739
• Log P: -0.70872205
• 摩尔折射率: 95.9243 cm^3
• 极化性: 37.68856 Å^3
• 极化表面积: 79.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -3.0
• LOG S: -0.66
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 2