2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethyl)pyrazine

• ChemBase编号: 710742
• 分子式: C17H23F3N6
• 平均质量: 368.3999296
• 单一同位素质量: 368.19362943
• SMILES: n1(nc(nc1CCc1nccnc1)CC1CCN(CC1)C)CC(F)(F)F
• Canonical SMILES: CN1CCC(CC1)Cc1nn(c(n1)CCc1cnccn1)CC(F)(F)F
• InChI: InChI=1S/C17H23F3N6/c1-25-8-4-13(5-9-25)10-15-23-16(26(24-15)12-17(18,19)20)3-2-14-11-21-6-7-22-14/h6-7,11,13H,2-5,8-10,12H2,1H3
• InChIKey: BSZYSVNZUAZUOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl}ethyl)pyrazine
• IUPAC传统名: 2-(2-{5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl}ethyl)pyrazine
• 别名: 2-{2-[3-[(1-methylpiperidin-4-yl)methyl]-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.5754554
• LogD (pH = 7.4): 0.108991496
• Log P: 1.6445376
• 摩尔折射率: 103.5374 cm^3
• 极化性: 34.092957 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.51
• LOG S: -2.17
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 7