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

• ChemBase编号: 407945
• 分子式: C11H15N5O2
• 平均质量: 249.2691
• 单一同位素质量: 249.12257475
• SMILES: [nH]1c(=O)[nH]nc1CCn1c(ncc1)C1COCC1
• Canonical SMILES: O=c1[nH]nc([nH]1)CCn1ccnc1C1COCC1
• InChI: InChI=1S/C11H15N5O2/c17-11-13-9(14-15-11)1-4-16-5-3-12-10(16)8-2-6-18-7-8/h3,5,8H,1-2,4,6-7H2,(H2,13,14,15,17)
• InChIKey: CTNRMRWAJZINAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.568364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1805294
• LogD (pH = 7.4): -0.4024844
• Log P: -0.40845776
• 摩尔折射率: 63.6518 cm^3
• 极化性: 24.116915 Å^3
• 极化表面积: 80.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.81
• LOG S: -0.78
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4