2-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid

• ChemBase编号: 399563
• 分子式: C13H13N5O4S
• 平均质量: 335.33842
• 单一同位素质量: 335.06882492
• SMILES: c1(n(nc(n1)Cc1sccc1)CC(=O)O)CN1C(=O)NC(=O)C1
• Canonical SMILES: OC(=O)Cn1nc(nc1CN1CC(=O)NC1=O)Cc1cccs1
• InChI: InChI=1S/C13H13N5O4S/c19-11-6-17(13(22)15-11)5-10-14-9(4-8-2-1-3-23-8)16-18(10)7-12(20)21/h1-3H,4-7H2,(H,20,21)(H,15,19,22)
• InChIKey: XJAJHOOREFGHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}acetic acid
• IUPAC传统名: {5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}acetic acid
• 别名: [5-[(2,4-dioxoimidazolidin-1-yl)methyl]-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.9004714
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3122125
• LogD (pH = 7.4): -2.9502099
• Log P: 0.2950767
• 摩尔折射率: 90.2807 cm^3
• 极化性: 29.79233 Å^3
• 极化表面积: 117.42 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: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.67
• 极化表面积: 117.42 Å^2
• 可自由旋转的化学键: 6