1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 469838
• 分子式: C16H20N6O2S
• 平均质量: 360.434
• 单一同位素质量: 360.13684491
• SMILES: N1(c2cc(NC(=O)NCCSc3[nH]nnc3)ccc2)C(=O)CCC1C
• Canonical SMILES: O=C(Nc1cccc(c1)N1C(C)CCC1=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C16H20N6O2S/c1-11-5-6-15(23)22(11)13-4-2-3-12(9-13)19-16(24)17-7-8-25-14-10-18-21-20-14/h2-4,9-11H,5-8H2,1H3,(H2,17,19,24)(H,18,20,21)
• InChIKey: AXVCKWDDRDZCGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea
• IUPAC传统名: 1-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-3-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]urea
• 别名: N-[3-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]-N'-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]urea

理论计算性质

JChem

• Acid pKa: 7.563874
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0256491
• LogD (pH = 7.4): 0.80973583
• Log P: 1.029293
• 摩尔折射率: 98.1362 cm^3
• 极化性: 36.491653 Å^3
• 极化表面积: 103.01 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: 4
• 质子供体: 3
• Log P: 1.61
• LOG S: -3.2
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 6