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

• ChemBase编号: 409929
• 分子式: C18H23N5
• 平均质量: 309.40872
• 单一同位素质量: 309.19534576
• SMILES: n1c(n(nc1CCc1ccccc1)CC)CCc1cn(nc1)C
• Canonical SMILES: CCn1nc(nc1CCc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C18H23N5/c1-3-23-18(12-10-16-13-19-22(2)14-16)20-17(21-23)11-9-15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3
• InChIKey: GXGISYZRFMDBMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-[2-(1-methylpyrazol-4-yl)ethyl]-3-(2-phenylethyl)-1,2,4-triazole
• 别名: 1-ethyl-5-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-3-(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): 3.5377057
• LogD (pH = 7.4): 3.538375
• Log P: 3.5383832
• 摩尔折射率: 115.4984 cm^3
• 极化性: 34.665554 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: 2.51
• LOG S: -3.6
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 7