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

• ChemBase编号: 524893
• 分子式: C19H19N5
• 平均质量: 317.38766
• 单一同位素质量: 317.16404563
• SMILES: c1(nc2c(n1CC)cccc2)c1n(ccn1)CCc1cnccc1
• Canonical SMILES: CCn1c2ccccc2nc1c1nccn1CCc1cccnc1
• InChI: InChI=1S/C19H19N5/c1-2-24-17-8-4-3-7-16(17)22-19(24)18-21-11-13-23(18)12-9-15-6-5-10-20-14-15/h3-8,10-11,13-14H,2,9,12H2,1H3
• InChIKey: CTXROJYRLVRVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8264644
• LogD (pH = 7.4): 3.1374204
• Log P: 3.142971
• 摩尔折射率: 114.743 cm^3
• 极化性: 36.90871 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.57
• LOG S: -3.26
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5