5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole

• ChemBase编号: 745420
• 分子式: C17H15F2N5O2
• 平均质量: 359.3301064
• 单一同位素质量: 359.11938119
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)c2nn(cc2)C(F)F)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)c1ccn(n1)C(F)F
• InChI: InChI=1S/C17H15F2N5O2/c18-17(19)24-10-8-12(21-24)16(25)23-9-4-7-13(23)15-20-14(22-26-15)11-5-2-1-3-6-11/h1-3,5-6,8,10,13,17H,4,7,9H2
• InChIKey: QRJPSSSUWSJVNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]pyrrolidin-2-yl}-3-phenyl-1,2,4-oxadiazole
• 别名: 5-(1-{[1-(difluoromethyl)-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): 3.375888
• LogD (pH = 7.4): 3.3758883
• Log P: 3.3758883
• 摩尔折射率: 110.7232 cm^3
• 极化性: 33.00659 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.47
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4