3-methyl-2-{2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridine

• ChemBase编号: 544978
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: c1(c2n(ccn2)CCC)n(ccn1)CCc1ncccc1C
• Canonical SMILES: CCCn1ccnc1c1nccn1CCc1ncccc1C
• InChI: InChI=1S/C17H21N5/c1-3-10-21-12-8-19-16(21)17-20-9-13-22(17)11-6-15-14(2)5-4-7-18-15/h4-5,7-9,12-13H,3,6,10-11H2,1-2H3
• InChIKey: OFUMJEQPUDAJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{2-[2-(1-propyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]ethyl}pyridine
• IUPAC传统名: 3-methyl-2-{2-[2-(1-propylimidazol-2-yl)imidazol-1-yl]ethyl}pyridine
• 别名: 1-[2-(3-methylpyridin-2-yl)ethyl]-1'-propyl-1H,1'H-2,2'-biimidazole

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.195726
• LogD (pH = 7.4): 2.790098
• Log P: 2.8040102
• 摩尔折射率: 107.7747 cm^3
• 极化性: 32.9802 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.91
• LOG S: -2.54
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6