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

• ChemBase编号: 320698
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nc(on1)CCNC(=O)c1cn(nc1)C(C)C)c1ncccc1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C16H18N6O2/c1-11(2)22-10-12(9-19-22)16(23)18-8-6-14-20-15(21-24-14)13-5-3-4-7-17-13/h3-5,7,9-11H,6,8H2,1-2H3,(H,18,23)
• InChIKey: BAMAYQXYNBSLLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.411971
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5015819
• LogD (pH = 7.4): 1.5015936
• Log P: 1.5015941
• 摩尔折射率: 110.2412 cm^3
• 极化性: 33.23483 Å^3
• 极化表面积: 98.73 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: 0.99
• LOG S: -2.42
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 6