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

• ChemBase编号: 529823
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: c1(c2n(cnn2)C(c2ccccc2)C)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nncn1C(c1ccccc1)C)C
• InChI: InChI=1S/C16H19N5/c1-4-20-10-15(12(2)19-20)16-18-17-11-21(16)13(3)14-8-6-5-7-9-14/h5-11,13H,4H2,1-3H3
• InChIKey: OYAMVQOJNUPIDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(1-phenylethyl)-4H-1,2,4-triazole
• IUPAC传统名: 3-(1-ethyl-3-methylpyrazol-4-yl)-4-(1-phenylethyl)-1,2,4-triazole
• 别名: 3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4-(1-phenylethyl)-4H-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): 2.1995022
• LogD (pH = 7.4): 2.1998522
• Log P: 2.1998568
• 摩尔折射率: 106.5022 cm^3
• 极化性: 31.915283 Å^3
• 极化表面积: 48.53 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: 3
• 质子供体: 0
• Log P: 3.06
• LOG S: -3.87
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4