2-{5-[2-(ethylamino)pyrimidin-5-yl]-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 315272
• 分子式: C17H17FN6O3
• 平均质量: 372.3536832
• 单一同位素质量: 372.13461665
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)c1cnc(nc1)NCC)CC(=O)O
• Canonical SMILES: CCNc1ncc(cn1)c1nc(nn1CC(=O)O)COc1ccc(cc1)F
• InChI: InChI=1S/C17H17FN6O3/c1-2-19-17-20-7-11(8-21-17)16-22-14(23-24(16)9-15(25)26)10-27-13-5-3-12(18)4-6-13/h3-8H,2,9-10H2,1H3,(H,25,26)(H,19,20,21)
• InChIKey: DQXVNYYDKYWDAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0876124
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -0.525796
• LogD (pH = 7.4): -1.5724844
• Log P: 1.5675805
• 摩尔折射率: 117.6773 cm^3
• 极化性: 35.642925 Å^3
• 极化表面积: 115.05 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: 2
• Log P: 1.74
• LOG S: -3.01
• 极化表面积: 115.05 Å^2
• 可自由旋转的化学键: 8