2-{5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(4-fluorophenoxymethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 772022
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: n1(c(nc(n1)COc1ccc(F)cc1)Cc1c([nH]nc1C)C)CC(=O)O
• Canonical SMILES: Fc1ccc(cc1)OCc1nc(n(n1)CC(=O)O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H18FN5O3/c1-10-14(11(2)21-20-10)7-16-19-15(22-23(16)8-17(24)25)9-26-13-5-3-12(18)4-6-13/h3-6H,7-9H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: LEMGLUURAAZQTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.993527
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.24551515
• LogD (pH = 7.4): -1.4673297
• Log P: 1.281324
• 摩尔折射率: 103.6142 cm^3
• 极化性: 34.049553 Å^3
• 极化表面积: 105.92 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: 2
• Log P: 1.87
• LOG S: -3.02
• 极化表面积: 105.92 Å^2
• 可自由旋转的化学键: 7