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

• ChemBase编号: 448852
• 分子式: C17H17N5
• 平均质量: 291.35038
• 单一同位素质量: 291.14839557
• SMILES: c1(c2n(ccn2)CCc2c[nH]c3c2cccc3)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N5/c1-12-16(21-11-20-12)17-18-7-9-22(17)8-6-13-10-19-15-5-3-2-4-14(13)15/h2-5,7,9-11,19H,6,8H2,1H3,(H,20,21)
• InChIKey: OWIVFKOZFHOVKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191629
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5764436
• LogD (pH = 7.4): 2.1338518
• Log P: 2.1480198
• 摩尔折射率: 96.889 cm^3
• 极化性: 34.349297 Å^3
• 极化表面积: 62.29 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: 2
• 质子供体: 2
• Log P: 2.64
• LOG S: -3.58
• 极化表面积: 62.29 Å^2
• 可自由旋转的化学键: 4