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

• ChemBase编号: 385580
• 分子式: C17H20N6O2
• 平均质量: 340.3797
• 单一同位素质量: 340.16477391
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCc1nc(no1)c1cnccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCc1onc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H20N6O2/c1-3-9-23-11-14(12(2)21-23)17(24)19-8-6-15-20-16(22-25-15)13-5-4-7-18-10-13/h4-5,7,10-11H,3,6,8-9H2,1-2H3,(H,19,24)
• InChIKey: UGPSIFRHRNTIAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.491341
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3920017
• LogD (pH = 7.4): 1.3978479
• Log P: 1.3979234
• 摩尔折射率: 115.3099 cm^3
• 极化性: 34.98356 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: 2.05
• LOG S: -3.43
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 7