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

• ChemBase编号: 753460
• 分子式: C11H17N5
• 平均质量: 219.28618
• 单一同位素质量: 219.14839557
• SMILES: n1n(c(c(c1C)CCn1cnnc1)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCn1cnnc1)C
• InChI: InChI=1S/C11H17N5/c1-4-16-10(3)11(9(2)14-16)5-6-15-7-12-13-8-15/h7-8H,4-6H2,1-3H3
• InChIKey: XOKHFNFPGVGNFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[2-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-triazole
• 别名: 4-[2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-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): 0.24394102
• LogD (pH = 7.4): 0.24669877
• Log P: 0.24673402
• 摩尔折射率: 76.8865 cm^3
• 极化性: 23.32503 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: -0.28
• LOG S: -1.87
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 4