2-[3-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 329377
• 分子式: C11H15N5O3
• 平均质量: 265.2685
• 单一同位素质量: 265.11748937
• SMILES: n1(c(c2cn(nc2)C)nc(n1)CCOC)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)c1cnn(c1)C)CC(=O)O
• InChI: InChI=1S/C11H15N5O3/c1-15-6-8(5-12-15)11-13-9(3-4-19-2)14-16(11)7-10(17)18/h5-6H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: KXOMCTGSLKQOMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(2-methoxyethyl)-5-(1-methylpyrazol-4-yl)-1,2,4-triazol-1-yl]acetic acid
• 别名: [3-(2-methoxyethyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.6743474
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.7615513
• LogD (pH = 7.4): -3.2867322
• Log P: 0.06713324
• 摩尔折射率: 100.0023 cm^3
• 极化性: 25.534866 Å^3
• 极化表面积: 95.06 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: -0.15
• LOG S: -1.92
• 极化表面积: 95.06 Å^2
• 可自由旋转的化学键: 6