1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 700702
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: c1(C2N(C(=O)CCc3c(n(nc3C)C)C)CCC2)nonc1C
• Canonical SMILES: O=C(N1CCCC1c1nonc1C)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C16H23N5O2/c1-10-13(12(3)20(4)17-10)7-8-15(22)21-9-5-6-14(21)16-11(2)18-23-19-16/h14H,5-9H2,1-4H3
• InChIKey: KRVDKDRLEZTNSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(4-methyl-1,2,5-oxadiazol-3-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-methyl-4-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-2-pyrrolidinyl}-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): 0.59615797
• LogD (pH = 7.4): 0.5986462
• Log P: 0.59867805
• 摩尔折射率: 98.5656 cm^3
• 极化性: 32.314247 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: 0.81
• LOG S: -2.21
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4