2-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methylpyridine

• ChemBase编号: 474973
• 分子式: C21H20ClN5
• 平均质量: 377.87
• 单一同位素质量: 377.14072335
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2nc(ccc2)C)c(n(nc1C)C)Cl
• Canonical SMILES: Cc1cccc(n1)Cn1cnc(c1c1c(C)nn(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C21H20ClN5/c1-14-8-7-11-17(24-14)12-27-13-23-19(16-9-5-4-6-10-16)20(27)18-15(2)25-26(3)21(18)22/h4-11,13H,12H2,1-3H3
• InChIKey: VPTJDKCJOMRBFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methylpyridine
• IUPAC传统名: 2-{[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}-6-methylpyridine
• 别名: 2-{[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-6-methylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8208995
• LogD (pH = 7.4): 3.2677357
• Log P: 3.2766824
• 摩尔折射率: 118.5132 cm^3
• 极化性: 43.541077 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.15
• LOG S: -3.34
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4