4-[(diethylamino)methyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 712109
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1ccc(CN(CC)CC)cc1
• Canonical SMILES: CCN(Cc1ccc(cc1)C(=O)Nc1c(C)nn(c1C)C)CC
• InChI: InChI=1S/C18H26N4O/c1-6-22(7-2)12-15-8-10-16(11-9-15)18(23)19-17-13(3)20-21(5)14(17)4/h8-11H,6-7,12H2,1-5H3,(H,19,23)
• InChIKey: ROQYJMXVDLRJEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(diethylamino)methyl]-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-[(diethylamino)methyl]-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 4-[(diethylamino)methyl]-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• 摩尔折射率: 108.276 cm^3
• 极化性: 35.761898 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.571668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7769308
• LogD (pH = 7.4): 0.75922555
• Log P: 2.4789348

Provided by Chembridge

• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.6