1-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea

• ChemBase编号: 792763
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c(snn1)CNC(=O)Nc1cc2c(NC(=O)C2)cc1)C(C)C
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCc1snnc1C(C)C
• InChI: InChI=1S/C15H17N5O2S/c1-8(2)14-12(23-20-19-14)7-16-15(22)17-10-3-4-11-9(5-10)6-13(21)18-11/h3-5,8H,6-7H2,1-2H3,(H,18,21)(H2,16,17,22)
• InChIKey: BJTCQUYNMYSEGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2,3-dihydro-1H-indol-5-yl)-3-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}urea
• IUPAC传统名: 3-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• 别名: N-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

理论计算性质

JChem

• Acid pKa: 13.009954
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.0204327
• LogD (pH = 7.4): 2.0204325
• Log P: 2.0204334
• 摩尔折射率: 90.5089 cm^3
• 极化性: 32.5339 Å^3
• 极化表面积: 96.01 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: 3
• Log P: 1.33
• LOG S: -2.75
• 极化表面积: 96.01 Å^2
• 可自由旋转的化学键: 4