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

• ChemBase编号: 738138
• 分子式: C15H17N5O3S
• 平均质量: 347.39218
• 单一同位素质量: 347.10521043
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1[nH]nc(c1)c1ccc(s1)C
• InChI: InChI=1S/C15H17N5O3S/c1-9-3-4-12(24-9)10-7-11(19-18-10)15(21)16-6-5-14-17-13(8-22-2)20-23-14/h3-4,7H,5-6,8H2,1-2H3,(H,16,21)(H,18,19)
• InChIKey: QXLJXZGNCJIVFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.994404
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.7120625
• LogD (pH = 7.4): 1.7016009
• Log P: 1.7122025
• 摩尔折射率: 90.6413 cm^3
• 极化性: 34.18931 Å^3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.33
• LOG S: -3.33
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 7