2-[5-(5-hydroxypyrazin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 758401
• 分子式: C14H11N5O3
• 平均质量: 297.26884
• 单一同位素质量: 297.08618924
• SMILES: n1c(n(nc1c1ccccc1)CC(=O)O)c1ncc(nc1)O
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnc(cn1)O)c1ccccc1
• InChI: InChI=1S/C14H11N5O3/c20-11-7-15-10(6-16-11)14-17-13(9-4-2-1-3-5-9)18-19(14)8-12(21)22/h1-7H,8H2,(H,16,20)(H,21,22)
• InChIKey: QQUASHKXFOUDHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(5-hydroxypyrazin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(5-hydroxypyrazin-2-yl)-3-phenyl-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(5-hydroxypyrazin-2-yl)-3-phenyl-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.4925387
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.12751733
• LogD (pH = 7.4): -1.5471592
• Log P: 1.8730389
• 摩尔折射率: 108.3414 cm^3
• 极化性: 29.850594 Å^3
• 极化表面积: 114.02 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: 7
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.37
• 极化表面积: 114.02 Å^2
• 可自由旋转的化学键: 4