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

• ChemBase编号: 850698
• 分子式: C14H22N6O2S
• 平均质量: 338.42848
• 单一同位素质量: 338.15249497
• SMILES: c1(n(c(nn1)C1CCN(S(=O)(=O)C)CC1)CC)Cn1nccc1
• Canonical SMILES: CCn1c(nnc1C1CCN(CC1)S(=O)(=O)C)Cn1cccn1
• InChI: InChI=1S/C14H22N6O2S/c1-3-20-13(11-18-8-4-7-15-18)16-17-14(20)12-5-9-19(10-6-12)23(2,21)22/h4,7-8,12H,3,5-6,9-11H2,1-2H3
• InChIKey: MZUDWSYDPSVWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[4-ethyl-5-(1H-pyrazol-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): -0.9683499
• LogD (pH = 7.4): -0.96807206
• Log P: -0.96806854
• 摩尔折射率: 99.7565 cm^3
• 极化性: 33.7402 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: 0.37
• LOG S: -1.98
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 4