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

• ChemBase编号: 496233
• 分子式: C18H18N4O4
• 平均质量: 354.35992
• 单一同位素质量: 354.13280508
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)Cc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1Cc1nc(nn1CC(=O)O)c1ccncc1
• InChI: InChI=1S/C18H18N4O4/c1-25-14-4-3-13(15(10-14)26-2)9-16-20-18(12-5-7-19-8-6-12)21-22(16)11-17(23)24/h3-8,10H,9,11H2,1-2H3,(H,23,24)
• InChIKey: ADZDPNMFTBFZON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6389637
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.15490398
• LogD (pH = 7.4): -1.5064709
• Log P: 1.4877583
• 摩尔折射率: 115.5633 cm^3
• 极化性: 36.24531 Å^3
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.88
• 极化表面积: 99.36 Å^2
• 可自由旋转的化学键: 7