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

• ChemBase编号: 638637
• 分子式: C10H15N5
• 平均质量: 205.2596
• 单一同位素质量: 205.13274551
• SMILES: n1c(cc([nH]1)Cn1cnnc1)C(C)(C)C
• Canonical SMILES: CC(c1cc([nH]n1)Cn1cnnc1)(C)C
• InChI: InChI=1S/C10H15N5/c1-10(2,3)9-4-8(13-14-9)5-15-6-11-12-7-15/h4,6-7H,5H2,1-3H3,(H,13,14)
• InChIKey: XHQSONHDOUGQNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4H-1,2,4-triazole
• IUPAC传统名: 4-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-1,2,4-triazole
• 别名: 4-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 14.613137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9961263
• LogD (pH = 7.4): 0.99754685
• Log P: 0.99756503
• 摩尔折射率: 60.5971 cm^3
• 极化性: 21.71869 Å^3
• 极化表面积: 59.39 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: 1
• Log P: 0.23
• LOG S: -2.21
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 3