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

• ChemBase编号: 735392
• 分子式: C19H16N4O2S
• 平均质量: 364.42094
• 单一同位素质量: 364.09939677
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCc1nc(oc1)c1ccccc1
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C19H16N4O2S/c1-12-7-8-17(26-12)15-9-16(23-22-15)18(24)20-10-14-11-25-19(21-14)13-5-3-2-4-6-13/h2-9,11H,10H2,1H3,(H,20,24)(H,22,23)
• InChIKey: WILBASGHWQJRKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.988199
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5002952
• LogD (pH = 7.4): 3.489645
• Log P: 3.5004385
• 摩尔折射率: 110.2098 cm^3
• 极化性: 39.039978 Å^3
• 极化表面积: 83.81 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: 2.85
• LOG S: -4.29
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5