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

• ChemBase编号: 785824
• 分子式: C15H18N6O2
• 平均质量: 314.34242
• 单一同位素质量: 314.14912385
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc2c(NC(=O)C2)cc1)CC
• Canonical SMILES: CCn1cnnc1CCNC(=O)Nc1ccc2c(c1)CC(=O)N2
• InChI: InChI=1S/C15H18N6O2/c1-2-21-9-17-20-13(21)5-6-16-15(23)18-11-3-4-12-10(7-11)8-14(22)19-12/h3-4,7,9H,2,5-6,8H2,1H3,(H,19,22)(H2,16,18,23)
• InChIKey: BOXAJRCHEWTWLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.018711
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.26405612
• LogD (pH = 7.4): -0.26389733
• Log P: -0.26389426
• 摩尔折射率: 89.4766 cm^3
• 极化性: 31.51888 Å^3
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.35
• LOG S: -2.5
• 极化表面积: 100.94 Å^2
• 可自由旋转的化学键: 5