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

• ChemBase编号: 524574
• 分子式: C21H20ClN5
• 平均质量: 377.87
• 单一同位素质量: 377.14072335
• SMILES: n1(c(c(nc1)c1ccccc1)c1cnc(cc1)Cl)CC(n1ncc(c1)C)C
• Canonical SMILES: Cc1cnn(c1)C(Cn1cnc(c1c1ccc(nc1)Cl)c1ccccc1)C
• InChI: InChI=1S/C21H20ClN5/c1-15-10-25-27(12-15)16(2)13-26-14-24-20(17-6-4-3-5-7-17)21(26)18-8-9-19(22)23-11-18/h3-12,14,16H,13H2,1-2H3
• InChIKey: PKIMZCCVCUKOEU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.2615104
• LogD (pH = 7.4): 4.441869
• Log P: 4.444881
• 摩尔折射率: 119.849 cm^3
• 极化性: 43.635376 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: 5.15
• LOG S: -6.35
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5