1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase编号: 506517
• 分子式: C15H17N5O2
• 平均质量: 299.32778
• 单一同位素质量: 299.13822481
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)C(=O)c2cnccc2)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C15H17N5O2/c1-10-17-14(19-18-10)11-4-7-20(8-5-11)15(22)13(21)12-3-2-6-16-9-12/h2-3,6,9,11H,4-5,7-8H2,1H3,(H,17,18,19)
• InChIKey: ZVZLMQKLQFOPSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC传统名: 1-[4-(5-methyl-2H-1,2,4-triazol-3-yl)piperidin-1-yl]-2-(pyridin-3-yl)ethane-1,2-dione
• 别名: 2-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-oxo-1-pyridin-3-ylethanone

理论计算性质

JChem

• Acid pKa: 9.136828
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35857877
• LogD (pH = 7.4): 0.35449472
• Log P: 0.36220425
• 摩尔折射率: 81.4372 cm^3
• 极化性: 30.177809 Å^3
• 极化表面积: 91.84 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: 1
• Log P: -0.91
• LOG S: -1.92
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 3