2,3,5,6-tetramethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 822909
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: C(=O)(c1c(c(cc(c1C)C)C)C)NC(c1cn(nc1)C)C
• Canonical SMILES: Cn1ncc(c1)C(NC(=O)c1c(C)c(C)cc(c1C)C)C
• InChI: InChI=1S/C17H23N3O/c1-10-7-11(2)13(4)16(12(10)3)17(21)19-14(5)15-8-18-20(6)9-15/h7-9,14H,1-6H3,(H,19,21)
• InChIKey: WFQLUWLITWFPJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,5,6-tetramethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 2,3,5,6-tetramethyl-N-[1-(1-methylpyrazol-4-yl)ethyl]benzamide
• 别名: 2,3,5,6-tetramethyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.737298
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.670079
• LogD (pH = 7.4): 3.670155
• Log P: 3.670156
• 摩尔折射率: 98.1327 cm^3
• 极化性: 32.059086 Å^3
• 极化表面积: 46.92 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: 2
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.43
• 极化表面积: 46.92 Å^2
• 可自由旋转的化学键: 3