3-[4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine

• ChemBase编号: 480277
• 分子式: C19H27N7O
• 平均质量: 369.46398
• 单一同位素质量: 369.22770852
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N1CCN(c2nc(cnc2C)C)CC1
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)N1CCN(CC1)c1nc(C)cnc1C
• InChI: InChI=1S/C19H27N7O/c1-14-12-20-15(2)18(21-14)24-8-10-25(11-9-24)19(27)17-13-26(23-22-17)16-6-4-3-5-7-16/h12-13,16H,3-11H2,1-2H3
• InChIKey: HUWOTJKNKCUSRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(1-cyclohexyl-1H-1,2,3-triazole-4-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine
• IUPAC传统名: 3-[4-(1-cyclohexyl-1,2,3-triazole-4-carbonyl)piperazin-1-yl]-2,5-dimethylpyrazine
• 别名: 3-{4-[(1-cyclohexyl-1H-1,2,3-triazol-4-yl)carbonyl]-1-piperazinyl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.6628715
• LogD (pH = 7.4): 1.663429
• Log P: 1.6634362
• 摩尔折射率: 114.5637 cm^3
• 极化性: 38.4882 Å^3
• 极化表面积: 80.04 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: 6
• 质子供体: 0
• Log P: 1.05
• LOG S: -4.85
• 极化表面积: 80.04 Å^2
• 可自由旋转的化学键: 3