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

• ChemBase编号: 681844
• 分子式: C16H14FN5O4
• 平均质量: 359.3118632
• 单一同位素质量: 359.10298217
• SMILES: c1(n(nc(n1)COc1cc(F)ccc1)CC(=O)O)c1cc(n[nH]1)C(=O)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1[nH]nc(c1)C(=O)C)COc1cccc(c1)F
• InChI: InChI=1S/C16H14FN5O4/c1-9(23)12-6-13(20-19-12)16-18-14(21-22(16)7-15(24)25)8-26-11-4-2-3-10(17)5-11/h2-6H,7-8H2,1H3,(H,19,20)(H,24,25)
• InChIKey: JUQZWQBSDHUFMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 122.99 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 7
• 质子供体: 2
• Log P: 0.61
• LOG S: -1.95

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.0887194
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.9467464
• LogD (pH = 7.4): -2.1015148
• Log P: 1.4395984
• 摩尔折射率: 109.7203 cm^3
• 极化性: 33.222507 Å^3
• 极化表面积: 122.99 Å^2