3-[(5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)methyl]-1-(3,4,5-trimethoxyphenyl)urea

• ChemBase编号: 497876
• 分子式: C13H17N5O5
• 平均质量: 323.30458
• 单一同位素质量: 323.12296867
• SMILES: [nH]1c(=O)[nH]nc1CNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCc2n[nH]c(=O)[nH]2)cc(c1OC)OC
• InChI: InChI=1S/C13H17N5O5/c1-21-8-4-7(5-9(22-2)11(8)23-3)15-12(19)14-6-10-16-13(20)18-17-10/h4-5H,6H2,1-3H3,(H2,14,15,19)(H2,16,17,18,20)
• InChIKey: GDICQWSCPWKKLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.412997
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.23094688
• LogD (pH = 7.4): -0.26752624
• Log P: -0.23045647
• 摩尔折射率: 80.4905 cm^3
• 极化性: 30.116558 Å^3
• 极化表面积: 122.31 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: 6
• 质子供体: 4
• Log P: -0.75
• LOG S: -2.23
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 6