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

• ChemBase编号: 618325
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)Cn1cncc1)CC
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)C)Cn1cncc1
• InChI: InChI=1S/C14H22N6O2S/c1-3-20-13(10-18-9-6-15-11-18)16-17-14(20)12-4-7-19(8-5-12)23(2,21)22/h6,9,11-12H,3-5,7-8,10H2,1-2H3
• InChIKey: ZXHNNVDHSTWDDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.81619
• LogD (pH = 7.4): -1.3514317
• Log P: -1.2907225
• 摩尔折射率: 88.7046 cm^3
• 极化性: 33.7462 Å^3
• 极化表面积: 85.91 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: -0.01
• LOG S: -2.97
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4