2-cyclohexyl-2-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid

• ChemBase编号: 768546
• 分子式: C17H23N3O4
• 平均质量: 333.38222
• 单一同位素质量: 333.16885623
• SMILES: c1(nc(nn1CCO)c1oc(cc1)C)C(C(=O)O)C1CCCCC1
• Canonical SMILES: OCCn1nc(nc1C(C1CCCCC1)C(=O)O)c1ccc(o1)C
• InChI: InChI=1S/C17H23N3O4/c1-11-7-8-13(24-11)15-18-16(20(19-15)9-10-21)14(17(22)23)12-5-3-2-4-6-12/h7-8,12,14,21H,2-6,9-10H2,1H3,(H,22,23)
• InChIKey: KQHCVAKLEOSMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclohexyl-2-[1-(2-hydroxyethyl)-3-(5-methylfuran-2-yl)-1H-1,2,4-triazol-5-yl]acetic acid
• IUPAC传统名: cyclohexyl[2-(2-hydroxyethyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]acetic acid
• 别名: cyclohexyl[1-(2-hydroxyethyl)-3-(5-methyl-2-furyl)-1H-1,2,4-triazol-5-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 4.6312857
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7237495
• LogD (pH = 7.4): -0.06178532
• Log P: 2.6467657
• 摩尔折射率: 109.8892 cm^3
• 极化性: 33.963505 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 2.5
• LOG S: -3.37
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 6