3-(5-methylthiophen-2-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 341570
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c1-12-7-8-16(27-12)14-11-15(23-22-14)18(25)20-10-9-17-21-19(26-24-17)13-5-3-2-4-6-13/h2-8,11H,9-10H2,1H3,(H,20,25)(H,22,23)
• InChIKey: SHRAXLSLQAVHFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.994419
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.784972
• LogD (pH = 7.4): 3.7745106
• Log P: 3.785112
• 摩尔折射率: 114.8488 cm^3
• 极化性: 40.020454 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.25
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6