1-[3-(1H-imidazol-1-yl)propyl]-5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 339664
• 分子式: C19H20N6
• 平均质量: 332.4023
• 单一同位素质量: 332.17494467
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCCn1cncc1)c1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)c1n(CCCn2cncc2)cnc1c1ccccc1
• InChI: InChI=1S/C19H20N6/c1-15-12-21-19(23-15)18-17(16-6-3-2-4-7-16)22-14-25(18)10-5-9-24-11-8-20-13-24/h2-4,6-8,11-14H,5,9-10H2,1H3,(H,21,23)
• InChIKey: CPWGSYRUZKLQOS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.429296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1622252
• LogD (pH = 7.4): 1.9610189
• Log P: 2.0360856
• 摩尔折射率: 108.005 cm^3
• 极化性: 38.7458 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: 2.07
• LOG S: -3.39
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 6