2-{5-oxo-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-4-yl}acetic acid

• ChemBase编号: 576162
• 分子式: C9H11N5O3
• 平均质量: 237.21534
• 单一同位素质量: 237.08618924
• SMILES: n1(c(n[nH]c1=O)C(n1nccc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c(=O)[nH]nc1C(n1cccn1)C
• InChI: InChI=1S/C9H11N5O3/c1-6(14-4-2-3-10-14)8-11-12-9(17)13(8)5-7(15)16/h2-4,6H,5H2,1H3,(H,12,17)(H,15,16)
• InChIKey: UTNQKKKSYZLZFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-oxo-3-[1-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-4-yl}acetic acid
• IUPAC传统名: {3-oxo-5-[1-(pyrazol-1-yl)ethyl]-2H-1,2,4-triazol-4-yl}acetic acid
• 别名: {5-oxo-3-[1-(1H-pyrazol-1-yl)ethyl]-1,5-dihydro-4H-1,2,4-triazol-4-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.432008
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2684312
• LogD (pH = 7.4): -3.5899558
• Log P: -0.3717416
• 摩尔折射率: 67.0431 cm^3
• 极化性: 21.241827 Å^3
• 极化表面积: 99.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -1.8
• 极化表面积: 105.8 Å^2
• 可自由旋转的化学键: 4