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

• ChemBase编号: 380624
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1(c(nc(n1)Cc1ccc(cc1)OC)c1cnccc1)CC(=O)O
• Canonical SMILES: COc1ccc(cc1)Cc1nn(c(n1)c1cccnc1)CC(=O)O
• InChI: InChI=1S/C17H16N4O3/c1-24-14-6-4-12(5-7-14)9-15-19-17(13-3-2-8-18-10-13)21(20-15)11-16(22)23/h2-8,10H,9,11H2,1H3,(H,22,23)
• InChIKey: XOTKTHWDDUHZKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3801935
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.20393892
• LogD (pH = 7.4): -1.2534318
• Log P: 1.3312641
• 摩尔折射率: 108.9743 cm^3
• 极化性: 33.703777 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: 2.09
• LOG S: -2.96
• 极化表面积: 90.13 Å^2
• 可自由旋转的化学键: 6