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

• ChemBase编号: 399846
• 分子式: C18H17FN4O3
• 平均质量: 356.3509832
• 单一同位素质量: 356.12846864
• SMILES: n1(nc(nc1CCc1cnccc1)COc1cc(F)ccc1)CC(=O)O
• Canonical SMILES: Fc1cccc(c1)OCc1nc(n(n1)CC(=O)O)CCc1cccnc1
• InChI: InChI=1S/C18H17FN4O3/c19-14-4-1-5-15(9-14)26-12-16-21-17(23(22-16)11-18(24)25)7-6-13-3-2-8-20-10-13/h1-5,8-10H,6-7,11-12H2,(H,24,25)
• InChIKey: DEBDWZAPQGIGIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1544888
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.98907083
• LogD (pH = 7.4): -0.47505102
• Log P: 1.3011165
• 摩尔折射率: 102.6297 cm^3
• 极化性: 34.53128 Å^3
• 极化表面积: 90.13 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: 6
• 质子供体: 1
• Log P: 1.7
• LOG S: -1.55
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 8