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

• ChemBase编号: 471344
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O2/c1-2-5-11-10-13(21-20-11)16(23)18-9-7-14-19-15(22-24-14)12-6-3-4-8-17-12/h3-4,6,8,10H,2,5,7,9H2,1H3,(H,18,23)(H,20,21)
• InChIKey: CJJMXLVKADOOSK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.798143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.851145
• LogD (pH = 7.4): 1.8496075
• Log P: 1.8512931
• 摩尔折射率: 99.5547 cm^3
• 极化性: 33.236813 Å^3
• 极化表面积: 109.59 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: 0.83
• LOG S: -2.29
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 7