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

• ChemBase编号: 490100
• 分子式: C21H21N5
• 平均质量: 343.42494
• 单一同位素质量: 343.1796957
• SMILES: n1c(c(n(c1)CCc1c([nH]nc1C)C)c1cnccc1)c1ccccc1
• Canonical SMILES: Cc1[nH]nc(c1CCn1cnc(c1c1cccnc1)c1ccccc1)C
• InChI: InChI=1S/C21H21N5/c1-15-19(16(2)25-24-15)10-12-26-14-23-20(17-7-4-3-5-8-17)21(26)18-9-6-11-22-13-18/h3-9,11,13-14H,10,12H2,1-2H3,(H,24,25)
• InChIKey: UVIGKVYPBVITJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.232866
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.898085
• LogD (pH = 7.4): 3.105888
• Log P: 3.1093314
• 摩尔折射率: 104.3267 cm^3
• 极化性: 41.689114 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: 2.58
• LOG S: -3.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 5