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

• ChemBase编号: 862786
• 分子式: C16H19N5
• 平均质量: 281.35556
• 单一同位素质量: 281.16404563
• SMILES: n1(C(c2nc(n[nH]2)Cc2ccccc2)C)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C(c1[nH]nc(n1)Cc1ccccc1)C
• InChI: InChI=1S/C16H19N5/c1-11-9-12(2)21(20-11)13(3)16-17-15(18-19-16)10-14-7-5-4-6-8-14/h4-9,13H,10H2,1-3H3,(H,17,18,19)
• InChIKey: IBZUXYLZFCWCSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-benzyl-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-benzyl-5-[1-(3,5-dimethylpyrazol-1-yl)ethyl]-1H-1,2,4-triazole
• 别名: 3-benzyl-5-[1-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.411966
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0693438
• LogD (pH = 7.4): 3.0332248
• Log P: 3.072389
• 摩尔折射率: 95.3439 cm^3
• 极化性: 31.132847 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 2.29
• LOG S: -3.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4