1-(ethanesulfonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 861230
• 分子式: C15H24N6O2S
• 平均质量: 352.45506
• 单一同位素质量: 352.16814504
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)CC)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)CC)Cn1cncc1
• InChI: InChI=1S/C15H24N6O2S/c1-3-21-14(11-19-10-7-16-12-19)17-18-15(21)13-5-8-20(9-6-13)24(22,23)4-2/h7,10,12-13H,3-6,8-9,11H2,1-2H3
• InChIKey: YGDNOBINKBVACO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(ethanesulfonyl)-4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-(ethanesulfonyl)-4-[4-ethyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 4-[4-ethyl-5-(1H-imidazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(ethylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3071928
• LogD (pH = 7.4): -0.8424346
• Log P: -0.78172535
• 摩尔折射率: 93.577 cm^3
• 极化性: 35.57595 Å^3
• 极化表面积: 85.91 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: 5
• 质子供体: 0
• Log P: 0.52
• LOG S: -2.21
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 5