2-[5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 843709
• 分子式: C16H15N5O5
• 平均质量: 357.3208
• 单一同位素质量: 357.10731861
• SMILES: c1(c2n(nc(n2)COc2ccccc2)CC(=O)O)c(=O)[nH]c(=O)n(c1)C
• Canonical SMILES: OC(=O)Cn1nc(nc1c1cn(C)c(=O)[nH]c1=O)COc1ccccc1
• InChI: InChI=1S/C16H15N5O5/c1-20-7-11(15(24)18-16(20)25)14-17-12(19-21(14)8-13(22)23)9-26-10-5-3-2-4-6-10/h2-7H,8-9H2,1H3,(H,22,23)(H,18,24,25)
• InChIKey: QYWRDYOIXMJSKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [5-(1-methyl-2,4-dioxo-3H-pyrimidin-5-yl)-3-(phenoxymethyl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [5-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-3-(phenoxymethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.2295747
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1950182
• LogD (pH = 7.4): -2.435145
• Log P: 1.0574971
• 摩尔折射率: 99.5439 cm^3
• 极化性: 33.45655 Å^3
• 极化表面积: 126.65 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: 7
• 质子供体: 2
• Log P: -0.03
• LOG S: -3.09
• 极化表面积: 132.1 Å^2
• 可自由旋转的化学键: 6