5-[3-(1H-imidazol-1-yl)propyl]-3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole

• ChemBase编号: 665196
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c(n(nc1C)CCc1ccccc1)CCCn1cncc1
• Canonical SMILES: Cc1nn(c(n1)CCCn1cncc1)CCc1ccccc1
• InChI: InChI=1S/C17H21N5/c1-15-19-17(8-5-11-21-13-10-18-14-21)22(20-15)12-9-16-6-3-2-4-7-16/h2-4,6-7,10,13-14H,5,8-9,11-12H2,1H3
• InChIKey: FOKHQGJXUURZPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[3-(1H-imidazol-1-yl)propyl]-3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 5-[3-(imidazol-1-yl)propyl]-3-methyl-1-(2-phenylethyl)-1,2,4-triazole
• 别名: 5-[3-(1H-imidazol-1-yl)propyl]-3-methyl-1-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9411316
• LogD (pH = 7.4): 2.516299
• Log P: 2.5924008
• 摩尔折射率: 99.373 cm^3
• 极化性: 32.907753 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.93
• LOG S: -3.0
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7