3-[(diethylamino)methyl]-N-(1-ethyl-1H-pyrazol-5-yl)benzamide

• ChemBase编号: 425387
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(NC(=O)c2cc(CN(CC)CC)ccc2)n(ncc1)CC
• Canonical SMILES: CCN(Cc1cccc(c1)C(=O)Nc1ccnn1CC)CC
• InChI: InChI=1S/C17H24N4O/c1-4-20(5-2)13-14-8-7-9-15(12-14)17(22)19-16-10-11-18-21(16)6-3/h7-12H,4-6,13H2,1-3H3,(H,19,22)
• InChIKey: RGBBFIWHADSBGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(diethylamino)methyl]-N-(1-ethyl-1H-pyrazol-5-yl)benzamide
• IUPAC传统名: 3-[(diethylamino)methyl]-N-(2-ethylpyrazol-3-yl)benzamide
• 别名: 3-[(diethylamino)methyl]-N-(1-ethyl-1H-pyrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.973736
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.48984075
• LogD (pH = 7.4): 1.1874623
• Log P: 2.5941024
• 摩尔折射率: 102.5367 cm^3
• 极化性: 34.0795 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -3.6
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7