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

• ChemBase编号: 628174
• 分子式: C17H14N6O2S
• 平均质量: 366.39706
• 单一同位素质量: 366.08989472
• SMILES: c1(cc(n[nH]1)c1ccncc1)C(=O)NCc1nc(no1)Cc1sccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)NCc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C17H14N6O2S/c24-17(14-9-13(21-22-14)11-3-5-18-6-4-11)19-10-16-20-15(23-25-16)8-12-2-1-7-26-12/h1-7,9H,8,10H2,(H,19,24)(H,21,22)
• InChIKey: AOGNWXUPMSFTCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-4-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(pyridin-4-yl)-N-{[3-(thiophen-2-ylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-2H-pyrazole-3-carboxamide
• 别名: 3-pyridin-4-yl-N-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.331076
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9123707
• LogD (pH = 7.4): 1.9163737
• Log P: 1.9214053
• 摩尔折射率: 96.9972 cm^3
• 极化性: 36.619835 Å^3
• 极化表面积: 109.59 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: 2
• Log P: 0.1
• LOG S: -3.27
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6