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

• ChemBase编号: 600409
• 分子式: C9H13N5O
• 平均质量: 207.23242
• 单一同位素质量: 207.11201006
• SMILES: c1(n(c(=O)[nH]n1)CC)c1n(ncc1)CC
• Canonical SMILES: CCn1nccc1c1n[nH]c(=O)n1CC
• InChI: InChI=1S/C9H13N5O/c1-3-13-8(11-12-9(13)15)7-5-6-10-14(7)4-2/h5-6H,3-4H2,1-2H3,(H,12,15)
• InChIKey: JTGQDEAQOXDDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.075668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57942736
• LogD (pH = 7.4): 0.57862216
• Log P: 0.5794692
• 摩尔折射率: 67.0109 cm^3
• 极化性: 20.493547 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.26
• LOG S: -1.79
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 3