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

• ChemBase编号: 321007
• 分子式: C16H17N5O5
• 平均质量: 359.33668
• 单一同位素质量: 359.12296867
• SMILES: c1(n(nc(n1)Cc1c(OC)cccc1)CC(=O)O)CN1C(=O)NC(=O)C1
• Canonical SMILES: COc1ccccc1Cc1nn(c(n1)CN1CC(=O)NC1=O)CC(=O)O
• InChI: InChI=1S/C16H17N5O5/c1-26-11-5-3-2-4-10(11)6-12-17-13(21(19-12)9-15(23)24)7-20-8-14(22)18-16(20)25/h2-5H,6-9H2,1H3,(H,23,24)(H,18,22,25)
• InChIKey: ABCXOTSXMJMUPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.259816
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -2.041402
• LogD (pH = 7.4): -3.2989426
• Log P: 0.18789515
• 摩尔折射率: 99.854 cm^3
• 极化性: 33.56333 Å^3
• 极化表面积: 126.65 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: 2
• Log P: -0.09
• LOG S: -3.05
• 极化表面积: 126.65 Å^2
• 可自由旋转的化学键: 7