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

• ChemBase编号: 762814
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(C(=O)N2C(c3nonc3C)CCC2)n(nc(c1)CC(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCC1c1nonc1C)CC(C)C
• InChI: InChI=1S/C17H25N5O2/c1-5-22-15(10-13(18-22)9-11(2)3)17(23)21-8-6-7-14(21)16-12(4)19-24-20-16/h10-11,14H,5-9H2,1-4H3
• InChIKey: WDXANARBPWFOLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6832374
• LogD (pH = 7.4): 1.6833144
• Log P: 1.6833154
• 摩尔折射率: 103.1661 cm^3
• 极化性: 34.021122 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.11
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5