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

• ChemBase编号: 763075
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1c(onc1c1ccccc1)C1N(C(=O)CCc2c(n(nc2C)C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1c1onc(n1)c1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-17(15(2)25(3)23-14)11-12-19(27)26-13-7-10-18(26)21-22-20(24-28-21)16-8-5-4-6-9-16/h4-6,8-9,18H,7,10-13H2,1-3H3
• InChIKey: CQPSTKTZSWHOBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 3-phenyl-5-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-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): 3.0340211
• LogD (pH = 7.4): 3.0365093
• Log P: 3.036541
• 摩尔折射率: 129.4799 cm^3
• 极化性: 40.773647 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: 2.89
• LOG S: -4.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5