2-methyl-6-{1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}pyridine

• ChemBase编号: 373102
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(c(ncc1)c1nc(ccc1)C)C(c1cn(nc1)C)CC
• Canonical SMILES: CCC(n1ccnc1c1cccc(n1)C)c1cnn(c1)C
• InChI: InChI=1S/C16H19N5/c1-4-15(13-10-18-20(3)11-13)21-9-8-17-16(21)14-7-5-6-12(2)19-14/h5-11,15H,4H2,1-3H3
• InChIKey: MSGMAJMSCDWCQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}pyridine
• IUPAC传统名: 2-methyl-6-{1-[1-(1-methylpyrazol-4-yl)propyl]imidazol-2-yl}pyridine
• 别名: 2-methyl-6-{1-[1-(1-methyl-1H-pyrazol-4-yl)propyl]-1H-imidazol-2-yl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4922698
• LogD (pH = 7.4): 2.4941764
• Log P: 2.4942007
• 摩尔折射率: 103.5325 cm^3
• 极化性: 31.892933 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.48
• LOG S: -2.52
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4