2-[3-(3-fluorophenoxymethyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 781203
• 分子式: C18H18FN5O3
• 平均质量: 371.3656232
• 单一同位素质量: 371.13936768
• SMILES: c1(n(nc(n1)COc1cc(F)ccc1)CC(=O)O)c1c(ncnc1)CCC
• Canonical SMILES: CCCc1ncncc1c1nc(nn1CC(=O)O)COc1cccc(c1)F
• InChI: InChI=1S/C18H18FN5O3/c1-2-4-15-14(8-20-11-21-15)18-22-16(23-24(18)9-17(25)26)10-27-13-6-3-5-12(19)7-13/h3,5-8,11H,2,4,9-10H2,1H3,(H,25,26)
• InChIKey: DDCCJLIDHJINEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-fluorophenoxymethyl)-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(3-fluorophenoxymethyl)-5-(4-propylpyrimidin-5-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-[(3-fluorophenoxy)methyl]-5-(4-propylpyrimidin-5-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.247473
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.40838203
• LogD (pH = 7.4): -0.83353585
• Log P: 2.5241303
• 摩尔折射率: 116.6083 cm^3
• 极化性: 36.238186 Å^3
• 极化表面积: 103.02 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: 7
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.82
• 极化表面积: 103.02 Å^2
• 可自由旋转的化学键: 8