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

• ChemBase编号: 512591
• 分子式: C23H20N6
• 平均质量: 380.4451
• 单一同位素质量: 380.17494467
• SMILES: c1(c(ncn1CCc1cn(nc1)c1ccccc1)c1ccccc1)c1nc[nH]c1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)CCn1cnc(c1c1nc[nH]c1)c1ccccc1
• InChI: InChI=1S/C23H20N6/c1-3-7-19(8-4-1)22-23(21-14-24-16-25-21)28(17-26-22)12-11-18-13-27-29(15-18)20-9-5-2-6-10-20/h1-10,13-17H,11-12H2,(H,24,25)
• InChIKey: MOSDYZQRXVECRL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.1262455
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7303092
• LogD (pH = 7.4): 4.039353
• Log P: 4.0450873
• 摩尔折射率: 113.9995 cm^3
• 极化性: 46.18376 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.68
• LOG S: -5.12
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6