2-butoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

• ChemBase编号: 649413
• 分子式: C19H27N3O2
• 平均质量: 329.43658
• 单一同位素质量: 329.21032712
• SMILES: n1(c(c(cn1)C(NC(=O)COCCCC)C)C)c1c(C)cccc1
• Canonical SMILES: CCCCOCC(=O)NC(c1cnn(c1C)c1ccccc1C)C
• InChI: InChI=1S/C19H27N3O2/c1-5-6-11-24-13-19(23)21-15(3)17-12-20-22(16(17)4)18-10-8-7-9-14(18)2/h7-10,12,15H,5-6,11,13H2,1-4H3,(H,21,23)
• InChIKey: NTMCBTKXBAHJNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-butoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide
• IUPAC传统名: 2-butoxy-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}acetamide
• 别名: 2-butoxy-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.849437
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2829208
• LogD (pH = 7.4): 3.2830133
• Log P: 3.2830145
• 摩尔折射率: 97.2736 cm^3
• 极化性: 37.56288 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.36
• LOG S: -4.47
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 8