2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

• ChemBase编号: 448496
• 分子式: C15H19N9
• 平均质量: 325.37166
• 单一同位素质量: 325.17634165
• SMILES: c1(n(c(nn1)C1CCN(c2ncccn2)CC1)C)Cn1ncnc1
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)c1ncccn1)Cn1cncn1
• InChI: InChI=1S/C15H19N9/c1-22-13(9-24-11-16-10-19-24)20-21-14(22)12-3-7-23(8-4-12)15-17-5-2-6-18-15/h2,5-6,10-12H,3-4,7-9H2,1H3
• InChIKey: NEBBNMVZKGFZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• IUPAC传统名: 2-{4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine
• 别名: 2-{4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.09012706
• LogD (pH = 7.4): -0.08697368
• Log P: -0.08693339
• 摩尔折射率: 103.4186 cm^3
• 极化性: 32.708122 Å^3
• 极化表面积: 90.44 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: 6
• 质子供体: 0
• Log P: 0.05
• LOG S: -2.92
• 极化表面积: 90.44 Å^2
• 可自由旋转的化学键: 4