4-(2,4-dimethylphenyl)-3-(1-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 488308
• 分子式: C14H19N3O2
• 平均质量: 261.31956
• 单一同位素质量: 261.14772686
• SMILES: n1(c(n[nH]c1=O)C(OC)CC)c1c(cc(cc1)C)C
• Canonical SMILES: CCC(c1n[nH]c(=O)n1c1ccc(cc1C)C)OC
• InChI: InChI=1S/C14H19N3O2/c1-5-12(19-4)13-15-16-14(18)17(13)11-7-6-9(2)8-10(11)3/h6-8,12H,5H2,1-4H3,(H,16,18)
• InChIKey: RYTDXBYZLMXSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dimethylphenyl)-3-(1-methoxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-(2,4-dimethylphenyl)-5-(1-methoxypropyl)-2H-1,2,4-triazol-3-one
• 别名: 4-(2,4-dimethylphenyl)-5-(1-methoxypropyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 8.7355385
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2655506
• LogD (pH = 7.4): 3.2476826
• Log P: 3.265784
• 摩尔折射率: 73.3936 cm^3
• 极化性: 27.93093 Å^3
• 极化表面积: 53.93 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.79
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4