3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one

• ChemBase编号: 615969
• 分子式: C11H15N3O2
• 平均质量: 221.2557
• 单一同位素质量: 221.11642674
• SMILES: n1c(n[nH]c1CCC1C(=O)OCC1)C1CC1
• Canonical SMILES: O=C1OCCC1CCc1[nH]nc(n1)C1CC1
• InChI: InChI=1S/C11H15N3O2/c15-11-8(5-6-16-11)3-4-9-12-10(14-13-9)7-1-2-7/h7-8H,1-6H2,(H,12,13,14)
• InChIKey: YQNUJZJCLMXDDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]oxolan-2-one
• IUPAC传统名: 3-[2-(5-cyclopropyl-2H-1,2,4-triazol-3-yl)ethyl]oxolan-2-one
• 别名: 3-[2-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)ethyl]dihydrofuran-2(3H)-one

理论计算性质

JChem

• Acid pKa: 8.721219
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.442528
• LogD (pH = 7.4): 1.4232033
• Log P: 1.4428709
• 摩尔折射率: 58.4901 cm^3
• 极化性: 22.108173 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: -1.23
• LOG S: 0.24
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4