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

• ChemBase编号: 599607
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(c(c2[nH]nc(c2)C)c(nc1)c1ccccc1)C(c1cnccc1)CC(C)C
• Canonical SMILES: CC(CC(n1cnc(c1c1[nH]nc(c1)C)c1ccccc1)c1cccnc1)C
• InChI: InChI=1S/C23H25N5/c1-16(2)12-21(19-10-7-11-24-14-19)28-15-25-22(18-8-5-4-6-9-18)23(28)20-13-17(3)26-27-20/h4-11,13-16,21H,12H2,1-3H3,(H,26,27)
• InChIKey: CQUXHEGAHYNUKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.74854
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9478087
• LogD (pH = 7.4): 4.2077527
• Log P: 4.2117953
• 摩尔折射率: 112.3919 cm^3
• 极化性: 45.542507 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: 4.37
• LOG S: -4.34
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6