N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide

• ChemBase编号: 540549
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c1(c(c(cc(c1C)C)C)C)C(=O)NCc1n[nH]c(c1)COC
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)c1c(C)c(C)cc(c1C)C
• InChI: InChI=1S/C17H23N3O2/c1-10-6-11(2)13(4)16(12(10)3)17(21)18-8-14-7-15(9-22-5)20-19-14/h6-7H,8-9H2,1-5H3,(H,18,21)(H,19,20)
• InChIKey: TXGZCIJTELKUPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide
• IUPAC传统名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide
• 别名: N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-2,3,5,6-tetramethylbenzamide

理论计算性质

JChem

• Acid pKa: 11.778849
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0071158
• LogD (pH = 7.4): 3.0071363
• Log P: 3.0071547
• 摩尔折射率: 89.4203 cm^3
• 极化性: 32.831615 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.97
• LOG S: -3.08
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 5