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

• ChemBase编号: 442368
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCCc1nc(no1)c1ncccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCCc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H20N6O2/c1-3-6-12-11-14(23(2)21-12)17(24)19-10-8-15-20-16(22-25-15)13-7-4-5-9-18-13/h4-5,7,9,11H,3,6,8,10H2,1-2H3,(H,19,24)
• InChIKey: GPYXDHWFQNHLID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}-1H-pyrazole-5-carboxamide
• IUPAC传统名: 2-methyl-5-propyl-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazole-3-carboxamide
• 别名: 1-methyl-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: 14.438431
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8867872
• LogD (pH = 7.4): 1.8868787
• Log P: 1.8868799
• 摩尔折射率: 114.7707 cm^3
• 极化性: 34.992626 Å^3
• 极化表面积: 98.73 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: 1
• Log P: 1.01
• LOG S: -2.54
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7