5-ethyl-2-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)pyridine

• ChemBase编号: 838831
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)Cc1n(cnc1)CC(C)C
• Canonical SMILES: CCc1ccc(nc1)c1nccn1Cc1cncn1CC(C)C
• InChI: InChI=1S/C18H23N5/c1-4-15-5-6-17(21-9-15)18-20-7-8-22(18)12-16-10-19-13-23(16)11-14(2)3/h5-10,13-14H,4,11-12H2,1-3H3
• InChIKey: LJQYHRYJQMGQHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-2-(1-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-1H-imidazol-2-yl)pyridine
• IUPAC传统名: 5-ethyl-2-(1-{[3-(2-methylpropyl)imidazol-4-yl]methyl}imidazol-2-yl)pyridine
• 别名: 5-ethyl-2-{1-[(1-isobutyl-1H-imidazol-5-yl)methyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6791801
• LogD (pH = 7.4): 3.1416662
• Log P: 3.2233734
• 摩尔折射率: 102.2102 cm^3
• 极化性: 35.586666 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.17
• LOG S: -3.31
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6