5-(methoxymethyl)-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,3,4-oxadiazole-2-carboxamide

• ChemBase编号: 628869
• 分子式: C14H15N5O3S
• 平均质量: 333.3656
• 单一同位素质量: 333.08956037
• SMILES: c1(nnc(o1)COC)C(=O)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: COCc1nnc(o1)C(=O)N(Cc1[nH]nc(c1)c1cccs1)C
• InChI: InChI=1S/C14H15N5O3S/c1-19(14(20)13-18-17-12(22-13)8-21-2)7-9-6-10(16-15-9)11-4-3-5-23-11/h3-6H,7-8H2,1-2H3,(H,15,16)
• InChIKey: YBKVFLSFSDGVGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.68371
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33802053
• LogD (pH = 7.4): 0.33804545
• Log P: 0.338048
• 摩尔折射率: 86.0583 cm^3
• 极化性: 32.440605 Å^3
• 极化表面积: 97.14 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: 6
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.15
• 极化表面积: 97.14 Å^2
• 可自由旋转的化学键: 6