8-chloro-2-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H-imidazol-2-yl}quinoline

• ChemBase编号: 321979
• 分子式: C18H17ClN6
• 平均质量: 352.82078
• 单一同位素质量: 352.12032225
• SMILES: n1c(n(nc1C)CCn1c(c2nc3c(Cl)cccc3cc2)ncc1)C
• Canonical SMILES: Cc1nn(c(n1)C)CCn1ccnc1c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C18H17ClN6/c1-12-21-13(2)25(23-12)11-10-24-9-8-20-18(24)16-7-6-14-4-3-5-15(19)17(14)22-16/h3-9H,10-11H2,1-2H3
• InChIKey: DYQAHQUFSMJJBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-chloro-2-{1-[2-(dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H-imidazol-2-yl}quinoline
• IUPAC传统名: 8-chloro-2-{1-[2-(dimethyl-1,2,4-triazol-1-yl)ethyl]imidazol-2-yl}quinoline
• 别名: 8-chloro-2-{1-[2-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)ethyl]-1H-imidazol-2-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4214203
• LogD (pH = 7.4): 3.4243696
• Log P: 3.4244075
• 摩尔折射率: 118.5968 cm^3
• 极化性: 38.483284 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: 1.76
• LOG S: -3.28
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4