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

• ChemBase编号: 398763
• 分子式: C21H17N7
• 平均质量: 367.40658
• 单一同位素质量: 367.15454358
• SMILES: c1(n(c2ccc(c3n(cnn3)C)cc2)ccn1)c1cc(n2nccc2)ccc1
• Canonical SMILES: Cn1cnnc1c1ccc(cc1)n1ccnc1c1cccc(c1)n1cccn1
• InChI: InChI=1S/C21H17N7/c1-26-15-23-25-21(26)16-6-8-18(9-7-16)27-13-11-22-20(27)17-4-2-5-19(14-17)28-12-3-10-24-28/h2-15H,1H3
• InChIKey: KDTQPDKMRCGLFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(4-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-(4-{2-[3-(pyrazol-1-yl)phenyl]imidazol-1-yl}phenyl)-1,2,4-triazole
• 别名: 4-methyl-3-(4-{2-[3-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}phenyl)-4H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6067643
• LogD (pH = 7.4): 3.0066454
• Log P: 3.0165236
• 摩尔折射率: 140.639 cm^3
• 极化性: 42.772537 Å^3
• 极化表面积: 66.35 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: 4
• 质子供体: 0
• Log P: 3.68
• LOG S: -5.02
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4