1-(2-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one

• ChemBase编号: 821165
• 分子式: C14H15N5O2S
• 平均质量: 317.3662
• 单一同位素质量: 317.09464575
• SMILES: c1(nnn(c1)CCN1C(=O)NCC1)c1scc(c1)C#CCO
• Canonical SMILES: OCC#Cc1cc(sc1)c1cn(nn1)CCN1CCNC1=O
• InChI: InChI=1S/C14H15N5O2S/c20-7-1-2-11-8-13(22-10-11)12-9-19(17-16-12)6-5-18-4-3-15-14(18)21/h8-10,20H,3-7H2,(H,15,21)
• InChIKey: VBANDJRVZTZVCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1H-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one
• IUPAC传统名: 1-(2-{4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one
• 别名: 1-(2-{4-[4-(3-hydroxyprop-1-yn-1-yl)-2-thienyl]-1H-1,2,3-triazol-1-yl}ethyl)imidazolidin-2-one

理论计算性质

JChem

• Acid pKa: 13.421903
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.50109184
• LogD (pH = 7.4): 0.5010921
• Log P: 0.50109243
• 摩尔折射率: 91.315 cm^3
• 极化性: 31.785807 Å^3
• 极化表面积: 83.28 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: 2
• Log P: 0.78
• LOG S: -2.18
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 6