2-(5-amino-3-methyl-1H-pyrazol-1-yl)-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]acetamide

• ChemBase编号: 794153
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1(c(cc(n1)C)N)CC(=O)NC(c1cc(c(cc1)OC)OC)(C)C
• Canonical SMILES: COc1cc(ccc1OC)C(NC(=O)Cn1nc(cc1N)C)(C)C
• InChI: InChI=1S/C17H24N4O3/c1-11-8-15(18)21(20-11)10-16(22)19-17(2,3)12-6-7-13(23-4)14(9-12)24-5/h6-9H,10,18H2,1-5H3,(H,19,22)
• InChIKey: RIBHITGERFJVIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.206771
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7709881
• LogD (pH = 7.4): 0.79354423
• Log P: 0.7938401
• 摩尔折射率: 102.9061 cm^3
• 极化性: 35.09296 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.09
• LOG S: -3.65
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 4