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

• ChemBase编号: 541824
• 分子式: C15H17N5
• 平均质量: 267.32898
• 单一同位素质量: 267.14839557
• SMILES: c1(c2c(nc[nH]2)C)n(C(c2ccncc2)CC)ccn1
• Canonical SMILES: CCC(n1ccnc1c1[nH]cnc1C)c1ccncc1
• InChI: InChI=1S/C15H17N5/c1-3-13(12-4-6-16-7-5-12)20-9-8-17-15(20)14-11(2)18-10-19-14/h4-10,13H,3H2,1-2H3,(H,18,19)
• InChIKey: KISDFJAMQVFGIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]propyl}pyridine
• IUPAC传统名: 4-{1-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]propyl}pyridine
• 别名: 5'-methyl-1-(1-pyridin-4-ylpropyl)-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.178413
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.76165074
• LogD (pH = 7.4): 1.4648677
• Log P: 1.4820215
• 摩尔折射率: 87.8334 cm^3
• 极化性: 30.124825 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 1.68
• LOG S: -1.28
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4