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

• ChemBase编号: 647567
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnccc1)C(c1c(nn(c1C)CC)C)C
• Canonical SMILES: CCn1nc(c(c1C)C(n1cnc(c1c1cccnc1)c1ccccc1)C)C
• InChI: InChI=1S/C23H25N5/c1-5-28-18(4)21(16(2)26-28)17(3)27-15-25-22(19-10-7-6-8-11-19)23(27)20-12-9-13-24-14-20/h6-15,17H,5H2,1-4H3
• InChIKey: RWNJJCMXYGASHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.526228
• LogD (pH = 7.4): 3.7146857
• Log P: 3.7177293
• 摩尔折射率: 123.9551 cm^3
• 极化性: 45.37884 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.75
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5