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

• ChemBase编号: 768559
• 分子式: C17H18FN5O3
• 平均质量: 359.3549232
• 单一同位素质量: 359.13936768
• SMILES: c1(n(nc(n1)COc1ccc(F)cc1)CC(=O)O)Cn1nc(cc1C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1nc(cc1C)C)COc1ccc(cc1)F
• InChI: InChI=1S/C17H18FN5O3/c1-11-7-12(2)22(20-11)8-16-19-15(21-23(16)9-17(24)25)10-26-14-5-3-13(18)4-6-14/h3-7H,8-10H2,1-2H3,(H,24,25)
• InChIKey: YCDQVEDNUQNDQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.94466
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.33681166
• LogD (pH = 7.4): -1.5548278
• Log P: 1.2628062
• 摩尔折射率: 113.6072 cm^3
• 极化性: 34.048855 Å^3
• 极化表面积: 95.06 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: 2.2
• LOG S: -3.3
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 7