3-[({[3-(2H-1,3-benzodioxol-5-yl)-1-phenyl-1H-pyrazol-4-yl]methyl}(methyl)amino)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 404073
• 分子式: C21H20N6O3
• 平均质量: 404.4219
• 单一同位素质量: 404.15968853
• SMILES: c1(c(nn(c1)c1ccccc1)c1cc2c(OCO2)cc1)CN(Cc1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CN(Cc1n[nH]c(=O)[nH]1)Cc1cn(nc1c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C21H20N6O3/c1-26(12-19-22-21(28)24-23-19)10-15-11-27(16-5-3-2-4-6-16)25-20(15)14-7-8-17-18(9-14)30-13-29-17/h2-9,11H,10,12-13H2,1H3,(H2,22,23,24,28)
• InChIKey: UEXMPRINQFKNHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.424908
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9705006
• LogD (pH = 7.4): 2.7272441
• Log P: 2.798241
• 摩尔折射率: 110.1 cm^3
• 极化性: 43.88717 Å^3
• 极化表面积: 93.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.46
• 极化表面积: 101.06 Å^2
• 可自由旋转的化学键: 6