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

• ChemBase编号: 744461
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1[nH]nc(c1Cc1n[nH]c(=O)n1c1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C15H15N5O3/c1-8-11(9(2)17-16-8)6-14-18-19-15(21)20(14)10-3-4-12-13(5-10)23-7-22-12/h3-5H,6-7H2,1-2H3,(H,16,17)(H,19,21)
• InChIKey: WZYFCDKCIQVZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.233086
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4112462
• LogD (pH = 7.4): 1.4085726
• Log P: 1.4144648
• 摩尔折射率: 81.7573 cm^3
• 极化性: 30.645401 Å^3
• 极化表面积: 91.84 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: 2
• Log P: 1.47
• LOG S: -2.74
• 极化表面积: 97.82 Å^2
• 可自由旋转的化学键: 3