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

• ChemBase编号: 699531
• 分子式: C14H12N6O2
• 平均质量: 296.28408
• 单一同位素质量: 296.10217365
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)c1ncc(nc1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cnc(cn1)C)c1ccncc1
• InChI: InChI=1S/C14H12N6O2/c1-9-6-17-11(7-16-9)14-18-13(10-2-4-15-5-3-10)19-20(14)8-12(21)22/h2-7H,8H2,1H3,(H,21,22)
• InChIKey: NVDYWZCSEWYSGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6952317
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.5171849
• LogD (pH = 7.4): -2.9294071
• Log P: 0.07912998
• 摩尔折射率: 108.4816 cm^3
• 极化性: 30.104736 Å^3
• 极化表面积: 106.68 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: 1
• Log P: 1.19
• LOG S: -1.98
• 极化表面积: 106.68 Å^2
• 可自由旋转的化学键: 4