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

• ChemBase编号: 660538
• 分子式: C12H19N5O
• 平均质量: 249.31216
• 单一同位素质量: 249.15896025
• SMILES: c1(c2c(nn(c2)CC)C)n(c(=O)[nH]n1)CCCC
• Canonical SMILES: CCCCn1c(=O)[nH]nc1c1cn(nc1C)CC
• InChI: InChI=1S/C12H19N5O/c1-4-6-7-17-11(13-14-12(17)18)10-8-16(5-2)15-9(10)3/h8H,4-7H2,1-3H3,(H,14,18)
• InChIKey: WXCOYMXMPGWFDF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.113016
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7576826
• LogD (pH = 7.4): 1.7571493
• Log P: 1.7579293
• 摩尔折射率: 80.8499 cm^3
• 极化性: 25.909044 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: 2.08
• LOG S: -2.79
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5