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

• ChemBase编号: 607367
• 分子式: C14H19N5O5
• 平均质量: 337.33116
• 单一同位素质量: 337.13861873
• SMILES: [nH]1c(=O)[nH]nc1CCNC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)NCCc2n[nH]c(=O)[nH]2)cc(c1OC)OC
• InChI: InChI=1S/C14H19N5O5/c1-22-9-6-8(7-10(23-2)12(9)24-3)16-13(20)15-5-4-11-17-14(21)19-18-11/h6-7H,4-5H2,1-3H3,(H2,15,16,20)(H2,17,18,19,21)
• InChIKey: JOVYTJORYWFMTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.554775
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.0062023774
• LogD (pH = 7.4): -0.02055558
• Log P: 0.006556261
• 摩尔折射率: 85.1899 cm^3
• 极化性: 31.936464 Å^3
• 极化表面积: 122.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.58
• LOG S: -2.47
• 极化表面积: 130.36 Å^2
• 可自由旋转的化学键: 7