1-(5-acetyl-2-ethoxyphenyl)-3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

• ChemBase编号: 636369
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [nH]1c(n[nH]c1=O)C(NC(=O)Nc1cc(C(=O)C)ccc1OCC)C
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NC(c1n[nH]c(=O)[nH]1)C)C(=O)C
• InChI: InChI=1S/C15H19N5O4/c1-4-24-12-6-5-10(9(3)21)7-11(12)17-14(22)16-8(2)13-18-15(23)20-19-13/h5-8H,4H2,1-3H3,(H2,16,17,22)(H2,18,19,20,23)
• InChIKey: GCVMOHQYJRQVNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-acetyl-2-ethoxyphenyl)-3-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea
• IUPAC传统名: 1-(5-acetyl-2-ethoxyphenyl)-3-[1-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]urea
• 别名: N-(5-acetyl-2-ethoxyphenyl)-N'-[1-(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)ethyl]urea

理论计算性质

JChem

• Acid pKa: 8.38167
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.5675787
• LogD (pH = 7.4): 0.528405
• Log P: 0.56810576
• 摩尔折射率: 87.2094 cm^3
• 极化性: 32.41731 Å^3
• 极化表面积: 120.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 4
• Log P: 0.22
• LOG S: -3.13
• 极化表面积: 128.97 Å^2
• 可自由旋转的化学键: 6