2-[3-(oxolan-3-yl)-5-[2-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 719141
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: c1(nc(nn1CC(=O)O)C1COCC1)c1c(n2cnnc2)cccc1
• Canonical SMILES: OC(=O)Cn1nc(nc1c1ccccc1n1cnnc1)C1COCC1
• InChI: InChI=1S/C16H16N6O3/c23-14(24)7-22-16(19-15(20-22)11-5-6-25-8-11)12-3-1-2-4-13(12)21-9-17-18-10-21/h1-4,9-11H,5-8H2,(H,23,24)
• InChIKey: CFEUZYVWWSXCIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(oxolan-3-yl)-5-[2-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(oxolan-3-yl)-5-[2-(1,2,4-triazol-4-yl)phenyl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(tetrahydrofuran-3-yl)-5-[2-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6929193
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.4387645
• LogD (pH = 7.4): -2.9677844
• Log P: 0.24792342
• 摩尔折射率: 122.1064 cm^3
• 极化性: 34.21755 Å^3
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.35
• LOG S: -2.9
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 5