3-{2-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 501027
• 分子式: C13H15N5O2
• 平均质量: 273.2905
• 单一同位素质量: 273.12257475
• SMILES: c1(c2oc(cc2)CC)n(ccn1)CCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCc1ccc(o1)c1nccn1CCc1n[nH]c(=O)[nH]1
• InChI: InChI=1S/C13H15N5O2/c1-2-9-3-4-10(20-9)12-14-6-8-18(12)7-5-11-15-13(19)17-16-11/h3-4,6,8H,2,5,7H2,1H3,(H2,15,16,17,19)
• InChIKey: JXLVSBLKFUWCQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[2-(5-ethylfuran-2-yl)-1H-imidazol-1-yl]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[2-(5-ethylfuran-2-yl)imidazol-1-yl]ethyl}-2,4-dihydro-1,2,4-triazol-3-one
• 别名: 5-{2-[2-(5-ethyl-2-furyl)-1H-imidazol-1-yl]ethyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.561014
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1662793
• LogD (pH = 7.4): 1.2358862
• Log P: 1.2640358
• 摩尔折射率: 82.3816 cm^3
• 极化性: 27.559423 Å^3
• 极化表面积: 84.45 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: 4
• 质子供体: 2
• Log P: -0.17
• LOG S: -2.36
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 5