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

• ChemBase编号: 727700
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: S(=O)(=O)(N1CCCC1)CCn1c(c(nc1)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: O=S(=O)(N1CCCC1)CCn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C18H21N5O2S/c24-26(25,23-8-4-5-9-23)11-10-22-14-21-17(15-6-2-1-3-7-15)18(22)16-12-19-13-20-16/h1-3,6-7,12-14H,4-5,8-11H2,(H,19,20)
• InChIKey: WGQBORGPNYZTAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.124444
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9307694
• LogD (pH = 7.4): 1.2389789
• Log P: 1.2446986
• 摩尔折射率: 99.8263 cm^3
• 极化性: 41.488735 Å^3
• 极化表面积: 83.88 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: 2.03
• LOG S: -3.64
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5