2-(2,3-dimethylphenyl)-5-(1H-imidazol-1-ylmethyl)pyridine

• ChemBase编号: 663009
• 分子式: C17H17N3
• 平均质量: 263.33698
• 单一同位素质量: 263.14224756
• SMILES: c1(c(c(ccc1)C)C)c1ncc(Cn2cncc2)cc1
• Canonical SMILES: Cc1c(C)cccc1c1ccc(cn1)Cn1ccnc1
• InChI: InChI=1S/C17H17N3/c1-13-4-3-5-16(14(13)2)17-7-6-15(10-19-17)11-20-9-8-18-12-20/h3-10,12H,11H2,1-2H3
• InChIKey: HKXXNFJGTOMUIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dimethylphenyl)-5-(1H-imidazol-1-ylmethyl)pyridine
• IUPAC传统名: 2-(2,3-dimethylphenyl)-5-(imidazol-1-ylmethyl)pyridine
• 别名: 2-(2,3-dimethylphenyl)-5-(1H-imidazol-1-ylmethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0937479
• LogD (pH = 7.4): 3.5813558
• Log P: 3.645171
• 摩尔折射率: 81.2118 cm^3
• 极化性: 32.154415 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.5
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3