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

• ChemBase编号: 752308
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c2c([nH]nc2C)C)c(ncn1CCCCc1ncccc1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1c1n(CCCCc2ccccn2)cnc1c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-17-21(18(2)27-26-17)23-22(19-10-4-3-5-11-19)25-16-28(23)15-9-7-13-20-12-6-8-14-24-20/h3-6,8,10-12,14,16H,7,9,13,15H2,1-2H3,(H,26,27)
• InChIKey: VQEOXNHTPIQNQB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.954026
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.40346
• LogD (pH = 7.4): 3.8637893
• Log P: 3.8723848
• 摩尔折射率: 113.1049 cm^3
• 极化性: 45.38845 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 5.54
• LOG S: -5.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7