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

• ChemBase编号: 465129
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(c3n(cnn3)C)cc2)ccn1
• Canonical SMILES: Cn1cnnc1c1ccc(cc1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C16H15N7/c1-11-14(19-9-18-11)16-17-7-8-23(16)13-5-3-12(4-6-13)15-21-20-10-22(15)2/h3-10H,1-2H3,(H,18,19)
• InChIKey: ZRFMTGSOLPRVIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110632
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43207526
• LogD (pH = 7.4): 0.8536906
• Log P: 0.86360645
• 摩尔折射率: 119.7011 cm^3
• 极化性: 34.225838 Å^3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.81
• LOG S: -3.83
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 3