3-ethyl-5-[(2S)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

• ChemBase编号: 848234
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(C(=O)N2[C@H](c3nc(no3)CC)CCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCc1noc(n1)[C@@H]1CCCN1C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C18H27N5O2/c1-5-16-19-17(25-21-16)14-8-7-9-22(14)18(24)15-11-13(10-12(3)4)20-23(15)6-2/h11-12,14H,5-10H2,1-4H3/t14-/m0/s1
• InChIKey: XBIRPFIHTGNNAQ-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-5-[(2S)-1-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• IUPAC传统名: 3-ethyl-5-[(2S)-1-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-ethyl-5-{(2S)-1-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-2-pyrrolidinyl}-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): 2.7913933
• LogD (pH = 7.4): 2.7914698
• Log P: 2.791471
• 摩尔折射率: 107.9206 cm^3
• 极化性: 35.849503 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 0.68
• LOG S: -2.3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6