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

• ChemBase编号: 492546
• 分子式: C16H15N7
• 平均质量: 305.3372
• 单一同位素质量: 305.13889352
• SMILES: c1(c2n(Cc3nn(nc3)c3ccccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1cnn(n1)c1ccccc1
• InChI: InChI=1S/C16H15N7/c1-12-15(19-11-18-12)16-17-7-8-22(16)10-13-9-20-23(21-13)14-5-3-2-4-6-14/h2-9,11H,10H2,1H3,(H,18,19)
• InChIKey: ILEVLLFPYUOBAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.181978
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35830474
• LogD (pH = 7.4): 0.90465564
• Log P: 0.9187
• 摩尔折射率: 108.1349 cm^3
• 极化性: 33.52212 Å^3
• 极化表面积: 77.21 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: 1
• Log P: 1.88
• LOG S: -3.03
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 4