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

• ChemBase编号: 861070
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: n1(c(nc(n1)C)CCn1cnc2c1cccc2)c1ncccc1
• Canonical SMILES: Cc1nc(n(n1)c1ccccn1)CCn1cnc2c1cccc2
• InChI: InChI=1S/C17H16N6/c1-13-20-17(23(21-13)16-8-4-5-10-18-16)9-11-22-12-19-14-6-2-3-7-15(14)22/h2-8,10,12H,9,11H2,1H3
• InChIKey: OAYNGXPQPTXOSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.530311
• LogD (pH = 7.4): 2.8380969
• Log P: 2.8445551
• 摩尔折射率: 88.821 cm^3
• 极化性: 34.157444 Å^3
• 极化表面积: 61.42 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: 1.88
• LOG S: -3.03
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4