3-(4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}-1,3-thiazol-2-yl)pyridine

• ChemBase编号: 690926
• 分子式: C17H16N6S
• 平均质量: 336.41414
• 单一同位素质量: 336.11571554
• SMILES: c1(c2n(ccn2)CCc2nc(sc2)c2cnccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1csc(n1)c1cccnc1
• InChI: InChI=1S/C17H16N6S/c1-12-15(21-11-20-12)16-19-6-8-23(16)7-4-14-10-24-17(22-14)13-3-2-5-18-9-13/h2-3,5-6,8-11H,4,7H2,1H3,(H,20,21)
• InChIKey: QUMRGWXLEFNNLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191567
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.96141684
• LogD (pH = 7.4): 1.530655
• Log P: 1.5449717
• 摩尔折射率: 113.3778 cm^3
• 极化性: 36.252975 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -3.92
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 5