1-(3-methylpyridin-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine

• ChemBase编号: 715218
• 分子式: C13H16N6O
• 平均质量: 272.30574
• 单一同位素质量: 272.13855916
• SMILES: c1(C(=O)N2CCN(c3ncccc3C)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1nc[nH]n1)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C13H16N6O/c1-10-3-2-4-14-12(10)18-5-7-19(8-6-18)13(20)11-15-9-16-17-11/h2-4,9H,5-8H2,1H3,(H,15,16,17)
• InChIKey: DJZFOMUSIPTSNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpyridin-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC传统名: 1-(3-methylpyridin-2-yl)-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• 别名: 1-(3-methyl-2-pyridinyl)-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 8.246253
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.041391235
• LogD (pH = 7.4): 1.0952343
• Log P: 1.0407186
• 摩尔折射率: 77.1986 cm^3
• 极化性: 27.386784 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.5
• LOG S: -2.07
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 2