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

• ChemBase编号: 490362
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: n1c(onc1C(C)C)C1N(C(=O)c2cn(nc2)C)CCC1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC1c1onc(n1)C(C)C
• InChI: InChI=1S/C14H19N5O2/c1-9(2)12-16-13(21-17-12)11-5-4-6-19(11)14(20)10-7-15-18(3)8-10/h7-9,11H,4-6H2,1-3H3
• InChIKey: YWLDYTRIYJEBLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(1-methyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-3-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(1-methylpyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(1-methyl-1H-pyrazol-4-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): 1.5248394
• LogD (pH = 7.4): 1.5248529
• Log P: 1.5248531
• 摩尔折射率: 89.501 cm^3
• 极化性: 28.60269 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: -0.76
• LOG S: -1.97
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 3