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

• ChemBase编号: 390433
• 分子式: C14H15N5O2
• 平均质量: 285.3012
• 单一同位素质量: 285.12257475
• SMILES: n1(c(c2nn(cc2)C)n[nH]c1=O)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(=O)[nH]nc1c1ccn(n1)C
• InChI: InChI=1S/C14H15N5O2/c1-3-21-12-7-5-4-6-11(12)19-13(15-16-14(19)20)10-8-9-18(2)17-10/h4-9H,3H2,1-2H3,(H,16,20)
• InChIKey: NEUMPXTWFGWKDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.17862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.18871
• LogD (pH = 7.4): 2.18217
• Log P: 2.1887977
• 摩尔折射率: 88.2536 cm^3
• 极化性: 28.887424 Å^3
• 极化表面积: 71.75 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: 4
• 质子供体: 1
• Log P: 2.4
• LOG S: -3.33
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 4