2-[1-(2-methoxyphenyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 685013
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: n1(c(nc(n1)CC(=O)N)c1c(ncnc1)CCC)c1c(OC)cccc1
• Canonical SMILES: CCCc1ncncc1c1nc(nn1c1ccccc1OC)CC(=O)N
• InChI: InChI=1S/C18H20N6O2/c1-3-6-13-12(10-20-11-21-13)18-22-17(9-16(19)25)23-24(18)14-7-4-5-8-15(14)26-2/h4-5,7-8,10-11H,3,6,9H2,1-2H3,(H2,19,25)
• InChIKey: CXXAYVNRXLPYDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyphenyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-methoxyphenyl)-5-(4-propylpyrimidin-5-yl)-1,2,4-triazol-3-yl]acetamide
• 别名: 2-[1-(2-methoxyphenyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.5487175
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9887102
• LogD (pH = 7.4): 1.9887457
• Log P: 1.988746
• 摩尔折射率: 108.433 cm^3
• 极化性: 37.87069 Å^3
• 极化表面积: 108.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 108.81 Å^2
• 可自由旋转的化学键: 7