4-methyl-5-{1-[2-(pyrrolidine-1-sulfonyl)ethyl]-1H-imidazol-2-yl}-1H-imidazole

• ChemBase编号: 818967
• 分子式: C13H19N5O2S
• 平均质量: 309.38726
• 单一同位素质量: 309.12594587
• SMILES: S(=O)(=O)(N1CCCC1)CCn1c(c2c(nc[nH]2)C)ncc1
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C13H19N5O2S/c1-11-12(16-10-15-11)13-14-4-7-17(13)8-9-21(19,20)18-5-2-3-6-18/h4,7,10H,2-3,5-6,8-9H2,1H3,(H,15,16)
• InChIKey: LIGWEWSZPYVOGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.19031
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.234156
• LogD (pH = 7.4): -0.6793616
• Log P: -0.6653123
• 摩尔折射率: 89.991 cm^3
• 极化性: 31.650427 Å^3
• 极化表面积: 83.88 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: 4
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.21
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4