4-[2-(4-phenyl-5-propyl-1H-imidazol-1-yl)ethyl]pyridine

• ChemBase编号: 850599
• 分子式: C19H21N3
• 平均质量: 291.39014
• 单一同位素质量: 291.17354769
• SMILES: n1c(c(n(c1)CCc1ccncc1)CCC)c1ccccc1
• Canonical SMILES: CCCc1n(CCc2ccncc2)cnc1c1ccccc1
• InChI: InChI=1S/C19H21N3/c1-2-6-18-19(17-7-4-3-5-8-17)21-15-22(18)14-11-16-9-12-20-13-10-16/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3
• InChIKey: BUMZPGAYFAQHCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(4-phenyl-5-propyl-1H-imidazol-1-yl)ethyl]pyridine
• IUPAC传统名: 4-[2-(4-phenyl-5-propylimidazol-1-yl)ethyl]pyridine
• 别名: 4-[2-(4-phenyl-5-propyl-1H-imidazol-1-yl)ethyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1836512
• LogD (pH = 7.4): 4.044242
• Log P: 4.073642
• 摩尔折射率: 90.1591 cm^3
• 极化性: 35.84832 Å^3
• 极化表面积: 30.71 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: 2
• 质子供体: 0
• Log P: 3.71
• LOG S: -3.19
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 6