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

• ChemBase编号: 512169
• 分子式: C13H12N6O2
• 平均质量: 284.27338
• 单一同位素质量: 284.10217365
• SMILES: n1c(onc1c1ccncc1)C(NC(=O)c1c[nH]nc1)C
• Canonical SMILES: CC(c1onc(n1)c1ccncc1)NC(=O)c1c[nH]nc1
• InChI: InChI=1S/C13H12N6O2/c1-8(17-12(20)10-6-15-16-7-10)13-18-11(19-21-13)9-2-4-14-5-3-9/h2-8H,1H3,(H,15,16)(H,17,20)
• InChIKey: GNIBIIJKPUTZEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.997427
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.65162736
• LogD (pH = 7.4): 0.64157814
• Log P: 0.652331
• 摩尔折射率: 86.0243 cm^3
• 极化性: 27.807667 Å^3
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.67
• LOG S: -1.85
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 4