2-{5-[methoxy(phenyl)methyl]-3-(pyridin-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 430635
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(nc(nn1CC(=O)O)c1ccncc1)C(c1ccccc1)OC
• Canonical SMILES: COC(c1nc(nn1CC(=O)O)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-24-15(12-5-3-2-4-6-12)17-19-16(13-7-9-18-10-8-13)20-21(17)11-14(22)23/h2-10,15H,11H2,1H3,(H,22,23)
• InChIKey: ULVXHKDMWHAFTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.829077
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.38968194
• LogD (pH = 7.4): -1.1445558
• Log P: 1.8457853
• 摩尔折射率: 108.7263 cm^3
• 极化性: 33.797867 Å^3
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.51
• LOG S: -3.31
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6