2-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyridine

• ChemBase编号: 573629
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1c(c(n(c1)CCc1ncccc1)CCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1)C)CCc1n(cnc1c1ccccc1)CCc1ccccn1
• InChI: InChI=1S/C23H25N5/c1-18-16-19(2)28(26-18)15-12-22-23(20-8-4-3-5-9-20)25-17-27(22)14-11-21-10-6-7-13-24-21/h3-10,13,16-17H,11-12,14-15H2,1-2H3
• InChIKey: CANRXSLRZPXTMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyridine
• IUPAC传统名: 2-(2-{5-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-phenylimidazol-1-yl}ethyl)pyridine
• 别名: 2-(2-{5-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-1-yl}ethyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6140106
• LogD (pH = 7.4): 3.378347
• Log P: 3.4000385
• 摩尔折射率: 123.3067 cm^3
• 极化性: 43.808926 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.09
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7