3-(propan-2-yl)-5-{1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole

• ChemBase编号: 463686
• 分子式: C15H23N5O3S
• 平均质量: 353.43982
• 单一同位素质量: 353.15216062
• SMILES: S(=O)(=O)(c1c(nn(c1C)C)C)N1C(c2nc(no2)C(C)C)CCC1
• Canonical SMILES: CC(c1noc(n1)C1CCCN1S(=O)(=O)c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C15H23N5O3S/c1-9(2)14-16-15(23-18-14)12-7-6-8-20(12)24(21,22)13-10(3)17-19(5)11(13)4/h9,12H,6-8H2,1-5H3
• InChIKey: PTIUFVUQIXCCOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(propan-2-yl)-5-{1-[(trimethyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidin-2-yl}-1,2,4-oxadiazole
• IUPAC传统名: 3-isopropyl-5-[1-(trimethylpyrazol-4-ylsulfonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
• 别名: 3-isopropyl-5-{1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)sulfonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7746788
• LogD (pH = 7.4): 1.7748097
• Log P: 1.7748114
• 摩尔折射率: 102.3217 cm^3
• 极化性: 34.608784 Å^3
• 极化表面积: 94.12 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: 6
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.84
• 极化表面积: 94.12 Å^2
• 可自由旋转的化学键: 3