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

• ChemBase编号: 645418
• 分子式: C13H15N7O2S
• 平均质量: 333.3689
• 单一同位素质量: 333.10079376
• SMILES: c1(n(nnn1)C)SCCNC(=O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CC(=O)N2)NCCSc1nnnn1C
• InChI: InChI=1S/C13H15N7O2S/c1-20-13(17-18-19-20)23-5-4-14-12(22)15-9-2-3-10-8(6-9)7-11(21)16-10/h2-3,6H,4-5,7H2,1H3,(H,16,21)(H2,14,15,22)
• InChIKey: UPGUWPKRMIFQAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.018117
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.43385953
• LogD (pH = 7.4): 0.43385854
• Log P: 0.43385956
• 摩尔折射率: 102.0223 cm^3
• 极化性: 31.94328 Å^3
• 极化表面积: 113.83 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: 5
• 质子供体: 3
• Log P: -0.02
• LOG S: -2.92
• 极化表面积: 113.83 Å^2
• 可自由旋转的化学键: 5