2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-5,6-dimethyl-1H-1,3-benzodiazole

• ChemBase编号: 585750
• 分子式: C14H15ClN4
• 平均质量: 274.7487
• 单一同位素质量: 274.09852418
• SMILES: c1(c2nc3c([nH]2)cc(c(c3)C)C)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1nn(c(c1c1[nH]c2c(n1)cc(c(c2)C)C)Cl)C
• InChI: InChI=1S/C14H15ClN4/c1-7-5-10-11(6-8(7)2)17-14(16-10)12-9(3)18-19(4)13(12)15/h5-6H,1-4H3,(H,16,17)
• InChIKey: GTUBEPSPKQYOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-5,6-dimethyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-(5-chloro-1,3-dimethylpyrazol-4-yl)-5,6-dimethyl-1H-1,3-benzodiazole
• 别名: 2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-5,6-dimethyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.152181
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.038339
• LogD (pH = 7.4): 3.1870306
• Log P: 3.1894026
• 摩尔折射率: 98.4533 cm^3
• 极化性: 30.692812 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.42
• LOG S: -4.13
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 1