3-(5-methylthiophen-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 558123
• 分子式: C14H16N4O3S
• 平均质量: 320.36684
• 单一同位素质量: 320.09431139
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCN1C(=O)OCC1
• Canonical SMILES: Cc1ccc(s1)c1cc([nH]n1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C14H16N4O3S/c1-9-2-3-12(22-9)10-8-11(17-16-10)13(19)15-4-5-18-6-7-21-14(18)20/h2-3,8H,4-7H2,1H3,(H,15,19)(H,16,17)
• InChIKey: LWPICYILMMHRPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.99363
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4209962
• LogD (pH = 7.4): 1.410476
• Log P: 1.4211369
• 摩尔折射率: 82.2533 cm^3
• 极化性: 31.794859 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.13
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 5