N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 515581
• 分子式: C14H20N6O
• 平均质量: 288.3482
• 单一同位素质量: 288.16985929
• SMILES: c1(c(CNC(=O)Cn2ncnc2)cccn1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cn1cncn1)CC
• InChI: InChI=1S/C14H20N6O/c1-3-19(4-2)14-12(6-5-7-16-14)8-17-13(21)9-20-11-15-10-18-20/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,17,21)
• InChIKey: PSXSXQZDXUHPCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-{[2-(diethylamino)-3-pyridinyl]methyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.741265
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.16983704
• LogD (pH = 7.4): 0.5074997
• Log P: 0.53222096
• 摩尔折射率: 93.634 cm^3
• 极化性: 30.20387 Å^3
• 极化表面积: 75.94 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: 1
• Log P: 1.01
• LOG S: -2.19
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4