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

• ChemBase编号: 583402
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: n1(c(c2nn(cc2)CC)n[nH]c1=O)Cc1c(F)cccc1
• Canonical SMILES: CCn1ccc(n1)c1n[nH]c(=O)n1Cc1ccccc1F
• InChI: InChI=1S/C14H14FN5O/c1-2-19-8-7-12(18-19)13-16-17-14(21)20(13)9-10-5-3-4-6-11(10)15/h3-8H,2,9H2,1H3,(H,17,21)
• InChIKey: ULHRXIBJTVHDSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.595517
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5556471
• LogD (pH = 7.4): 2.5531337
• Log P: 2.5556855
• 摩尔折射率: 86.8418 cm^3
• 极化性: 27.91745 Å^3
• 极化表面积: 62.52 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: 2.65
• LOG S: -3.55
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4