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

• ChemBase编号: 769176
• 分子式: C17H21N5O2
• 平均质量: 327.38094
• 单一同位素质量: 327.16952494
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H21N5O2/c1-5-24-15-9-7-6-8-14(15)22-16(18-19-17(22)23)10-21-13(4)11(2)12(3)20-21/h6-9H,5,10H2,1-4H3,(H,19,23)
• InChIKey: OLNMSVYXTKIURZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.875161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4652016
• LogD (pH = 7.4): 2.454459
• Log P: 2.4677005
• 摩尔折射率: 102.2364 cm^3
• 极化性: 34.247906 Å^3
• 极化表面积: 71.75 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: 2.56
• LOG S: -3.78
• 极化表面积: 77.73 Å^2
• 可自由旋转的化学键: 5