5-[2-(methylsulfanyl)propyl]-4-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-imidazole

• ChemBase编号: 339373
• 分子式: C20H26N4S
• 平均质量: 354.51224
• 单一同位素质量: 354.18781785
• SMILES: c1(n(cnc1c1ccccc1)Cc1n(ccn1)CCC)CC(SC)C
• Canonical SMILES: CCCn1ccnc1Cn1cnc(c1CC(SC)C)c1ccccc1
• InChI: InChI=1S/C20H26N4S/c1-4-11-23-12-10-21-19(23)14-24-15-22-20(17-8-6-5-7-9-17)18(24)13-16(2)25-3/h5-10,12,15-16H,4,11,13-14H2,1-3H3
• InChIKey: BSTOTVZXOUJEBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylsulfanyl)propyl]-4-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-imidazole
• IUPAC传统名: 5-[2-(methylsulfanyl)propyl]-4-phenyl-1-[(1-propylimidazol-2-yl)methyl]imidazole
• 别名: 5-[2-(methylthio)propyl]-4-phenyl-1-[(1-propyl-1H-imidazol-2-yl)methyl]-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6982734
• LogD (pH = 7.4): 3.971959
• Log P: 4.0574903
• 摩尔折射率: 106.4438 cm^3
• 极化性: 42.0993 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.33
• LOG S: -4.63
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 8