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

• ChemBase编号: 594259
• 分子式: C9H13N5O
• 平均质量: 207.23242
• 单一同位素质量: 207.11201006
• SMILES: c1(c2c(n(nc2)C)C)n(c(=O)[nH]n1)CC
• Canonical SMILES: CCn1c(=O)[nH]nc1c1cnn(c1C)C
• InChI: InChI=1S/C9H13N5O/c1-4-14-8(11-12-9(14)15)7-5-10-13(3)6(7)2/h5H,4H2,1-3H3,(H,12,15)
• InChIKey: INCDLEFKFAWWOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.113858
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.50213
• LogD (pH = 7.4): 0.501445
• Log P: 0.5022214
• 摩尔折射率: 67.5345 cm^3
• 极化性: 20.418093 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.49
• LOG S: -1.13
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 2