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

• ChemBase编号: 847004
• 分子式: C17H17N7
• 平均质量: 319.36378
• 单一同位素质量: 319.15454358
• SMILES: c1(nnn(c1)C(c1c(n2nccc2)cccc1)C)c1n(ccn1)C
• Canonical SMILES: CC(c1ccccc1n1cccn1)n1nnc(c1)c1nccn1C
• InChI: InChI=1S/C17H17N7/c1-13(14-6-3-4-7-16(14)23-10-5-8-19-23)24-12-15(20-21-24)17-18-9-11-22(17)2/h3-13H,1-2H3
• InChIKey: ZABPXBSYYUHWSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-methylimidazol-2-yl)-1-{1-[2-(pyrazol-1-yl)phenyl]ethyl}-1,2,3-triazole
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-{1-[2-(1H-pyrazol-1-yl)phenyl]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): 2.6941793
• LogD (pH = 7.4): 2.761972
• Log P: 2.7629232
• 摩尔折射率: 113.2926 cm^3
• 极化性: 35.391132 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: 0.92
• LOG S: -2.31
• 极化表面积: 66.35 Å^2
• 可自由旋转的化学键: 4