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

• ChemBase编号: 386596
• 分子式: C13H20N6O2S
• 平均质量: 324.4019
• 单一同位素质量: 324.13684491
• SMILES: n1(c(nnc1C1CCN(S(=O)(=O)C)CC1)Cn1cncc1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)S(=O)(=O)C)Cn1cncc1
• InChI: InChI=1S/C13H20N6O2S/c1-17-12(9-18-8-5-14-10-18)15-16-13(17)11-3-6-19(7-4-11)22(2,20)21/h5,8,10-11H,3-4,6-7,9H2,1-2H3
• InChIKey: CURYVZCDTNHANU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-4H-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• IUPAC传统名: 4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]-1-methanesulfonylpiperidine
• 别名: 4-[5-(1H-imidazol-1-ylmethyl)-4-methyl-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): -2.1730094
• LogD (pH = 7.4): -1.70824
• Log P: -1.6475304
• 摩尔折射率: 83.956 cm^3
• 极化性: 31.918238 Å^3
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.54
• LOG S: -2.41
• 极化表面积: 85.91 Å^2
• 可自由旋转的化学键: 3