4-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 484277
• 分子式: C14H21N5O
• 平均质量: 275.34944
• 单一同位素质量: 275.17461032
• SMILES: c1(n(ccn1)CCn1cnnc1)C1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)c1nccn1CCn1cnnc1
• InChI: InChI=1S/C14H21N5O/c1-14(2)9-12(3-8-20-14)13-15-4-5-19(13)7-6-18-10-16-17-11-18/h4-5,10-12H,3,6-9H2,1-2H3
• InChIKey: ZAYYCNXFKGHAJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(2,2-dimethyloxan-4-yl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-{2-[2-(2,2-dimethyloxan-4-yl)imidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 4-{2-[2-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.68159884
• LogD (pH = 7.4): 0.13686761
• Log P: 0.26614934
• 摩尔折射率: 78.3146 cm^3
• 极化性: 28.988977 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 0.29
• LOG S: -2.77
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 4