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

• ChemBase编号: 631736
• 分子式: C21H24N6S
• 平均质量: 392.52046
• 单一同位素质量: 392.1783158
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCSCc1c(nc[nH]1)C)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(CCSCc2[nH]cnc2C)cnc1c1ccccc1
• InChI: InChI=1S/C21H24N6S/c1-3-26-10-9-22-21(26)20-19(17-7-5-4-6-8-17)25-15-27(20)11-12-28-13-18-16(2)23-14-24-18/h4-10,14-15H,3,11-13H2,1-2H3,(H,23,24)
• InChIKey: PWHKECMZLHVMSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-ethyl-1H-imidazol-2-yl)-1-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]sulfanyl}ethyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(1-ethylimidazol-2-yl)-1-(2-{[(5-methyl-3H-imidazol-4-yl)methyl]sulfanyl}ethyl)-4-phenylimidazole
• 别名: 1-ethyl-3'-(2-{[(4-methyl-1H-imidazol-5-yl)methyl]thio}ethyl)-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 14.155432
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6222987
• LogD (pH = 7.4): 2.6531534
• Log P: 2.708371
• 摩尔折射率: 125.6184 cm^3
• 极化性: 45.489067 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.48
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 8