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

• ChemBase编号: 365372
• 分子式: C23H25N5
• 平均质量: 371.4781
• 单一同位素质量: 371.21099583
• SMILES: c1(c2c(ncn2CCc2ccncc2)c2ccccc2)c(nn(c1C)CC)C
• Canonical SMILES: CCn1nc(c(c1C)c1n(CCc2ccncc2)cnc1c1ccccc1)C
• InChI: InChI=1S/C23H25N5/c1-4-28-18(3)21(17(2)26-28)23-22(20-8-6-5-7-9-20)25-16-27(23)15-12-19-10-13-24-14-11-19/h5-11,13-14,16H,4,12,15H2,1-3H3
• InChIKey: GEHQUJBUJFHZJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}pyridine
• IUPAC传统名: 4-{2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]ethyl}pyridine
• 别名: 4-{2-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-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): 3.18915
• LogD (pH = 7.4): 3.5826278
• Log P: 3.5898154
• 摩尔折射率: 124.2913 cm^3
• 极化性: 45.300472 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: 2.95
• LOG S: -3.12
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6