N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 699732
• 分子式: C14H13N5O2S
• 平均质量: 315.35032
• 单一同位素质量: 315.07899568
• SMILES: c1(c(c2sccc2)[nH]nc1)C(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(c1cn[nH]c1c1cccs1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C14H13N5O2S/c20-12-6-9(16-8-17-12)3-4-15-14(21)10-7-18-19-13(10)11-2-1-5-22-11/h1-2,5-8H,3-4H2,(H,15,21)(H,18,19)(H,16,17,20)
• InChIKey: QSSUBJMAGZGACZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(thiophen-2-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-3-(thiophen-2-yl)-2H-pyrazole-4-carboxamide
• 别名: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-5-(2-thienyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7130494
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.13057886
• LogD (pH = 7.4): -0.29588312
• Log P: -0.12796241
• 摩尔折射率: 84.4502 cm^3
• 极化性: 31.635767 Å^3
• 极化表面积: 99.24 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: 3
• Log P: 0.02
• LOG S: -2.83
• 极化表面积: 103.53 Å^2
• 可自由旋转的化学键: 5