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

• ChemBase编号: 472804
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nnn(c1)CCc1cn(nc1)c1ccccc1)c1n(ccn1)C
• Canonical SMILES: Cn1ccnc1c1nnn(c1)CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C17H17N7/c1-22-10-8-18-17(22)16-13-23(21-20-16)9-7-14-11-19-24(12-14)15-5-3-2-4-6-15/h2-6,8,10-13H,7,9H2,1H3
• InChIKey: NIMARPJDYXWGEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5660977
• LogD (pH = 7.4): 2.6340556
• Log P: 2.6350095
• 摩尔折射率: 113.6288 cm^3
• 极化性: 35.314407 Å^3
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.98
• LOG S: -2.37
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 5