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

• ChemBase编号: 701032
• 分子式: C15H16N4O2S
• 平均质量: 316.37814
• 单一同位素质量: 316.09939677
• SMILES: n1(c(n[nH]c1=O)Cc1nc(cs1)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)Cc1scc(n1)C
• InChI: InChI=1S/C15H16N4O2S/c1-3-21-12-7-5-4-6-11(12)19-13(17-18-15(19)20)8-14-16-10(2)9-22-14/h4-7,9H,3,8H2,1-2H3,(H,18,20)
• InChIKey: NVTJXEMGIONCHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.095194
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5226398
• LogD (pH = 7.4): 2.5149415
• Log P: 2.5229604
• 摩尔折射率: 83.0507 cm^3
• 极化性: 31.713196 Å^3
• 极化表面积: 66.82 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: 4
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.97
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5