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

• ChemBase编号: 558753
• 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)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C19H17N5O2S/c1-11-3-8-17(27-11)15-9-16(23-22-15)19(25)20-10-13-4-6-14(7-5-13)18-21-12(2)26-24-18/h3-9H,10H2,1-2H3,(H,20,25)(H,22,23)
• InChIKey: REFWJMCXMRHPIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.989692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6358073
• LogD (pH = 7.4): 3.6252332
• Log P: 3.635949
• 摩尔折射率: 115.3889 cm^3
• 极化性: 39.936356 Å^3
• 极化表面积: 96.7 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: 5
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.33
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 5