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

• ChemBase编号: 583983
• 分子式: C16H17N7
• 平均质量: 307.35308
• 单一同位素质量: 307.15454358
• SMILES: c1(c2n(ccn2)CCc2nc3c([nH]2)cccc3)ncnn1CC
• Canonical SMILES: CCn1ncnc1c1nccn1CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C16H17N7/c1-2-23-16(18-11-19-23)15-17-8-10-22(15)9-7-14-20-12-5-3-4-6-13(12)21-14/h3-6,8,10-11H,2,7,9H2,1H3,(H,20,21)
• InChIKey: UGQZEFGNVWKQSR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.438233
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2464163
• LogD (pH = 7.4): 1.8806335
• Log P: 1.8998258
• 摩尔折射率: 119.3521 cm^3
• 极化性: 33.70158 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 2.16
• LOG S: -3.29
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 5