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

• ChemBase编号: 818927
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: c1(c([nH]nc1C)C)CCn1c(ncc1)c1ccc(c2ncccc2)cc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1ccnc1c1ccc(cc1)c1ccccn1)C
• InChI: InChI=1S/C21H21N5/c1-15-19(16(2)25-24-15)10-13-26-14-12-23-21(26)18-8-6-17(7-9-18)20-5-3-4-11-22-20/h3-9,11-12,14H,10,13H2,1-2H3,(H,24,25)
• InChIKey: XOBFPTWXVLIWEA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.232988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9525523
• LogD (pH = 7.4): 3.5461721
• Log P: 3.5668752
• 摩尔折射率: 114.4146 cm^3
• 极化性: 40.97579 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 3.01
• LOG S: -4.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5