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

• ChemBase编号: 687215
• 分子式: C15H28N6O3S
• 平均质量: 372.48622
• 单一同位素质量: 372.19435979
• SMILES: n1(c(nn(c1=O)C)C1CN(S(=O)(=O)N2CCN(CC2)C)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)S(=O)(=O)N1CCN(CC1)C
• InChI: InChI=1S/C15H28N6O3S/c1-4-21-14(16-18(3)15(21)22)13-6-5-7-20(12-13)25(23,24)19-10-8-17(2)9-11-19/h13H,4-12H2,1-3H3
• InChIKey: UFJLFOINWMKFLN-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-3-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-3-yl]-1,2,4-triazol-3-one
• 别名: 4-ethyl-2-methyl-5-{1-[(4-methylpiperazin-1-yl)sulfonyl]piperidin-3-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): -1.7342383
• LogD (pH = 7.4): -0.62446636
• Log P: -0.5528146
• 摩尔折射率: 95.7703 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: -2.95
• LOG S: -0.71
• 极化表面积: 83.68 Å^2
• 可自由旋转的化学键: 2