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

• ChemBase编号: 466112
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: c1(n(c(=O)[nH]n1)c1cc2c(OCO2)cc1)c1c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1n[nH]c(=O)n1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H15N5O3/c1-3-19-7-11(9(2)18-19)14-16-17-15(21)20(14)10-4-5-12-13(6-10)23-8-22-12/h4-7H,3,8H2,1-2H3,(H,17,21)
• InChIKey: DSBOYQQHWJOZMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-5-(1-ethyl-3-methylpyrazol-4-yl)-2H-1,2,4-triazol-3-one
• 别名: 4-(1,3-benzodioxol-5-yl)-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: 9.238159
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7149273
• LogD (pH = 7.4): 1.7094343
• Log P: 1.7152222
• 摩尔折射率: 92.5208 cm^3
• 极化性: 30.634188 Å^3
• 极化表面积: 80.98 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: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.02
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 3