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

• ChemBase编号: 702579
• 分子式: C15H16FN5O
• 平均质量: 301.3188432
• 单一同位素质量: 301.13388838
• SMILES: n1(c(c2nn(cc2)CC)n[nH]c1=O)CCc1c(F)cccc1
• Canonical SMILES: CCn1ccc(n1)c1n[nH]c(=O)n1CCc1ccccc1F
• InChI: InChI=1S/C15H16FN5O/c1-2-20-9-8-13(19-20)14-17-18-15(22)21(14)10-7-11-5-3-4-6-12(11)16/h3-6,8-9H,2,7,10H2,1H3,(H,18,22)
• InChIKey: KAUGAFQREITLJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.732588
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.844317
• LogD (pH = 7.4): 2.8424838
• Log P: 2.8443468
• 摩尔折射率: 91.5968 cm^3
• 极化性: 29.748283 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.97
• LOG S: -3.94
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5