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

• ChemBase编号: 714679
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(n(nc(n1)C)c1ncccc1)C(n1cnc2c1cccc2)C
• Canonical SMILES: Cc1nn(c(n1)C(n1cnc2c1cccc2)C)c1ccccn1
• InChI: InChI=1S/C17H16N6/c1-12(22-11-19-14-7-3-4-8-15(14)22)17-20-13(2)21-23(17)16-9-5-6-10-18-16/h3-12H,1-2H3
• InChIKey: TUJQYOSIWGBSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[3-methyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[5-methyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}-1,3-benzodiazole
• 别名: 1-[1-(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): 2.9007616
• LogD (pH = 7.4): 3.1729228
• Log P: 3.1782706
• 摩尔折射率: 88.6155 cm^3
• 极化性: 34.23654 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.21
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 3