1-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]urea

• ChemBase编号: 351783
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: C1(=O)N(CCN1C)c1ccc(NC(=O)NCCSc2[nH]nnc2)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)N1CCN(C1=O)C)NCCSc1cnn[nH]1
• InChI: InChI=1S/C15H19N7O2S/c1-21-7-8-22(15(21)24)12-4-2-11(3-5-12)18-14(23)16-6-9-25-13-10-17-20-19-13/h2-5,10H,6-9H2,1H3,(H2,16,18,23)(H,17,19,20)
• InChIKey: XMSNTQPKRNQEGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.5638742
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.32435274
• LogD (pH = 7.4): 0.10843983
• Log P: 0.32799655
• 摩尔折射率: 97.3232 cm^3
• 极化性: 35.813293 Å^3
• 极化表面积: 106.25 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: 0.95
• LOG S: -2.65
• 极化表面积: 106.25 Å^2
• 可自由旋转的化学键: 6