3-{[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-indazole

• ChemBase编号: 622671
• 分子式: C22H20N6
• 平均质量: 368.4344
• 单一同位素质量: 368.17494467
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)Cc1nn(c2c1cc(cc2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(Cn1cnc(c1c1c[nH]cn1)c1ccccc1)nn2C
• InChI: InChI=1S/C22H20N6/c1-15-8-9-20-17(10-15)19(26-27(20)2)12-28-14-25-21(16-6-4-3-5-7-16)22(28)18-11-23-13-24-18/h3-11,13-14H,12H2,1-2H3,(H,23,24)
• InChIKey: FXIWHEHKHBWPMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}-1,5-dimethyl-1H-indazole
• IUPAC传统名: 3-{[5-(1H-imidazol-4-yl)-4-phenylimidazol-1-yl]methyl}-1,5-dimethylindazole
• 别名: 3'-[(1,5-dimethyl-1H-indazol-3-yl)methyl]-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.113715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4026816
• LogD (pH = 7.4): 3.7065961
• Log P: 3.7122388
• 摩尔折射率: 120.6329 cm^3
• 极化性: 45.19342 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.9
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4