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

• ChemBase编号: 569733
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1(c(c(nc1)c1ccccc1)CCn1nccc1)Cc1c(cncc1)C
• Canonical SMILES: Cc1cnccc1Cn1cnc(c1CCn1cccn1)c1ccccc1
• InChI: InChI=1S/C21H21N5/c1-17-14-22-11-8-19(17)15-25-16-23-21(18-6-3-2-4-7-18)20(25)9-13-26-12-5-10-24-26/h2-8,10-12,14,16H,9,13,15H2,1H3
• InChIKey: VUMBKVZSYCAIPB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2737532
• LogD (pH = 7.4): 3.2318704
• Log P: 3.2640436
• 摩尔折射率: 114.4295 cm^3
• 极化性: 40.27971 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: 2.49
• LOG S: -2.53
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 6