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

• ChemBase编号: 766837
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: n1(nc(c(c1C)CC)C)CCn1c(c(nc1)c1ccccc1)c1cnccc1
• Canonical SMILES: CCc1c(C)nn(c1C)CCn1cnc(c1c1cccnc1)c1ccccc1
• InChI: InChI=1S/C23H25N5/c1-4-21-17(2)26-28(18(21)3)14-13-27-16-25-22(19-9-6-5-7-10-19)23(27)20-11-8-12-24-15-20/h5-12,15-16H,4,13-14H2,1-3H3
• InChIKey: CAIHFFKDZNOOEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-phenyl-1H-imidazol-5-yl}pyridine
• IUPAC传统名: 3-{3-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)ethyl]-5-phenylimidazol-4-yl}pyridine
• 别名: 3-{1-[2-(4-ethyl-3,5-dimethyl-1H-pyrazol-1-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): 3.772425
• LogD (pH = 7.4): 3.9762185
• Log P: 3.979584
• 摩尔折射率: 123.9063 cm^3
• 极化性: 45.298653 Å^3
• 极化表面积: 48.53 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: 0
• Log P: 3.39
• LOG S: -4.8
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6