4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4H-1,2,4-triazole

• ChemBase编号: 669530
• 分子式: C10H15N5
• 平均质量: 205.2596
• 单一同位素质量: 205.13274551
• SMILES: n1(nc(cc1C)C)CC(n1cnnc1)C
• Canonical SMILES: Cc1nn(c(c1)C)CC(n1cnnc1)C
• InChI: InChI=1S/C10H15N5/c1-8-4-9(2)15(13-8)5-10(3)14-6-11-12-7-14/h4,6-7,10H,5H2,1-3H3
• InChIKey: RGTAXHHJZZWSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]-1,2,4-triazole
• 别名: 4-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]-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): 0.09188811
• LogD (pH = 7.4): 0.09504724
• Log P: 0.09508765
• 摩尔折射率: 71.2781 cm^3
• 极化性: 21.565765 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: -0.4
• LOG S: -1.66
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 3