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

• ChemBase编号: 482530
• 分子式: C15H19N5O
• 平均质量: 285.34426
• 单一同位素质量: 285.15896025
• SMILES: n1nc(cn1CCn1nccc1)CC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(Cc1nnn(c1)CCn1cccn1)C
• InChI: InChI=1S/C15H19N5O/c1-12(15-5-4-13(2)21-15)10-14-11-20(18-17-14)9-8-19-7-3-6-16-19/h3-7,11-12H,8-10H2,1-2H3
• InChIKey: UMLVKVPBVWCUQT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1288269
• LogD (pH = 7.4): 2.1289613
• Log P: 2.128963
• 摩尔折射率: 102.3914 cm^3
• 极化性: 29.797827 Å^3
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.32
• LOG S: -3.26
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6