2-{5-[5-(hydroxymethyl)furan-2-yl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 318693
• 分子式: C14H17N3O5
• 平均质量: 307.30188
• 单一同位素质量: 307.11682066
• SMILES: c1(nc(nn1CC(=O)O)C1CCOCC1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1CC(=O)O)C1CCOCC1
• InChI: InChI=1S/C14H17N3O5/c18-8-10-1-2-11(22-10)14-15-13(9-3-5-21-6-4-9)16-17(14)7-12(19)20/h1-2,9,18H,3-8H2,(H,19,20)
• InChIKey: CGJOSHYBCRIMDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[5-(hydroxymethyl)furan-2-yl]-3-(oxan-4-yl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[5-(hydroxymethyl)furan-2-yl]-3-(oxan-4-yl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[5-(hydroxymethyl)-2-furyl]-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.102556
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1739787
• LogD (pH = 7.4): -2.8812752
• Log P: 0.23783983
• 摩尔折射率: 97.7811 cm^3
• 极化性: 29.282522 Å^3
• 极化表面积: 110.61 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: 2
• Log P: -0.76
• LOG S: -0.4
• 极化表面积: 110.61 Å^2
• 可自由旋转的化学键: 5