3-cyclopropyl-5-[1-(1H-pyrazol-1-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 582074
• 分子式: C11H15N5
• 平均质量: 217.2703
• 单一同位素质量: 217.13274551
• SMILES: n1c([nH]nc1C1CC1)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)c1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H15N5/c1-2-9(16-7-3-6-12-16)11-13-10(14-15-11)8-4-5-8/h3,6-9H,2,4-5H2,1H3,(H,13,14,15)
• InChIKey: FKBZISHAUBRPHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.727138
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1169624
• LogD (pH = 7.4): 2.0980158
• Log P: 2.117425
• 摩尔折射率: 72.804 cm^3
• 极化性: 22.826551 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: 0.47
• LOG S: -1.19
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4