5-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 854726
• 分子式: C17H16ClN5O2
• 平均质量: 357.79424
• 单一同位素质量: 357.09925246
• SMILES: c1(C(=O)N2C(c3nc(no3)c3ccccc3)CCC2)c(cn(n1)C)Cl
• Canonical SMILES: Cn1cc(c(n1)C(=O)N1CCCC1c1onc(n1)c1ccccc1)Cl
• InChI: InChI=1S/C17H16ClN5O2/c1-22-10-12(18)14(20-22)17(24)23-9-5-8-13(23)16-19-15(21-25-16)11-6-3-2-4-7-11/h2-4,6-7,10,13H,5,8-9H2,1H3
• InChIKey: AREPZYHREHQMEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(4-chloro-1-methyl-1H-pyrazole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-[1-(4-chloro-1-methylpyrazole-3-carbonyl)pyrrolidin-2-yl]-3-phenyl-1,2,4-oxadiazole
• 别名: 5-{1-[(4-chloro-1-methyl-1H-pyrazol-3-yl)carbonyl]-2-pyrrolidinyl}-3-phenyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1338623
• LogD (pH = 7.4): 3.1338625
• Log P: 3.1338625
• 摩尔折射率: 115.5191 cm^3
• 极化性: 35.328747 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.71
• LOG S: -3.27
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3