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

• ChemBase编号: 839260
• 分子式: C13H19N7O
• 平均质量: 289.33626
• 单一同位素质量: 289.16510826
• SMILES: n1nn(cn1)CC(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)Cn1cnnn1)CC
• InChI: InChI=1S/C13H19N7O/c1-3-19(4-2)13-11(6-5-7-14-13)8-15-12(21)9-20-10-16-17-18-20/h5-7,10H,3-4,8-9H2,1-2H3,(H,15,21)
• InChIKey: OPRRSJHFMKMWSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.711623
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.531507
• LogD (pH = 7.4): 0.14562775
• Log P: 0.17034645
• 摩尔折射率: 93.0331 cm^3
• 极化性: 29.37033 Å^3
• 极化表面积: 88.83 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: 6
• 质子供体: 1
• Log P: 0.98
• LOG S: -1.86
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4