3-cyclobutyl-4-[2-(2-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 351992
• 分子式: C14H16FN3O
• 平均质量: 261.2947432
• 单一同位素质量: 261.12774037
• SMILES: n1(c(n[nH]c1=O)C1CCC1)CCc1c(F)cccc1
• Canonical SMILES: Fc1ccccc1CCn1c(=O)[nH]nc1C1CCC1
• InChI: InChI=1S/C14H16FN3O/c15-12-7-2-1-4-10(12)8-9-18-13(11-5-3-6-11)16-17-14(18)19/h1-2,4,7,11H,3,5-6,8-9H2,(H,17,19)
• InChIKey: UFIGHILMBPVFEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclobutyl-4-[2-(2-fluorophenyl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-cyclobutyl-4-[2-(2-fluorophenyl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 5-cyclobutyl-4-[2-(2-fluorophenyl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• 摩尔折射率: 69.6465 cm^3
• 极化性: 26.363365 Å^3
• 极化表面积: 44.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.184824
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0440104
• LogD (pH = 7.4): 3.0433602
• Log P: 3.0440187

Provided by Chembridge

• 极化表面积: 50.68 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.92