4-(2-methoxyethyl)-3-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole

• ChemBase编号: 658173
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(c2nc(c[nH]2)C)c(ncn1CCc1n(cnn1)CCOC)c1ccccc1
• Canonical SMILES: COCCn1cnnc1CCn1cnc(c1c1[nH]cc(n1)C)c1ccccc1
• InChI: InChI=1S/C20H23N7O/c1-15-12-21-20(24-15)19-18(16-6-4-3-5-7-16)22-13-27(19)9-8-17-25-23-14-26(17)10-11-28-2/h3-7,12-14H,8-11H2,1-2H3,(H,21,24)
• InChIKey: ZRPXSYUHIFBOJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyethyl)-3-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-(2-methoxyethyl)-3-{2-[5-(4-methyl-1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 3'-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}-4-methyl-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.428861
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86027855
• LogD (pH = 7.4): 1.1952193
• Log P: 1.2016302
• 摩尔折射率: 118.9493 cm^3
• 极化性: 42.1299 Å^3
• 极化表面积: 86.44 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: 5
• 质子供体: 1
• Log P: 0.31
• LOG S: -3.53
• 极化表面积: 86.44 Å^2
• 可自由旋转的化学键: 8