N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide

• ChemBase编号: 735500
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: c1(c(cnn1CCCC)C)NC(=O)Cc1c(ccc(c1)OC)OC
• Canonical SMILES: CCCCn1ncc(c1NC(=O)Cc1cc(OC)ccc1OC)C
• InChI: InChI=1S/C18H25N3O3/c1-5-6-9-21-18(13(2)12-19-21)20-17(22)11-14-10-15(23-3)7-8-16(14)24-4/h7-8,10,12H,5-6,9,11H2,1-4H3,(H,20,22)
• InChIKey: CDINLXFCAIBRIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide
• IUPAC传统名: N-(2-butyl-4-methylpyrazol-3-yl)-2-(2,5-dimethoxyphenyl)acetamide
• 别名: N-(1-butyl-4-methyl-1H-pyrazol-5-yl)-2-(2,5-dimethoxyphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.02409
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0843587
• LogD (pH = 7.4): 3.084424
• Log P: 3.084425
• 摩尔折射率: 105.6408 cm^3
• 极化性: 35.70075 Å^3
• 极化表面积: 65.38 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: 4
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.7
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 8