4-(3,4-dimethylphenyl)-3-{[ethyl(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 564600
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: n1(c(n[nH]c1=O)CN(CC)C)c1cc(c(cc1)C)C
• Canonical SMILES: CCN(Cc1n[nH]c(=O)n1c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C14H20N4O/c1-5-17(4)9-13-15-16-14(19)18(13)12-7-6-10(2)11(3)8-12/h6-8H,5,9H2,1-4H3,(H,16,19)
• InChIKey: STZGXEJQTPGOGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dimethylphenyl)-3-{[ethyl(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(3,4-dimethylphenyl)-5-{[ethyl(methyl)amino]methyl}-2H-1,2,4-triazol-3-one
• 别名: 4-(3,4-dimethylphenyl)-5-{[ethyl(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.091172
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2111279
• LogD (pH = 7.4): 2.4759712
• Log P: 2.5969253
• 摩尔折射率: 76.0999 cm^3
• 极化性: 28.756403 Å^3
• 极化表面积: 47.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -3.52
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4