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

• ChemBase编号: 452931
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: n1(nc(cc1C)C)C1CN(C(=O)CCc2nc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(C1)n1nc(cc1C)C)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H23N5O2/c1-14-12-15(2)25(22-14)17-10-11-24(13-17)19(26)9-8-18-21-20(23-27-18)16-6-4-3-5-7-16/h3-7,12,17H,8-11,13H2,1-2H3
• InChIKey: QKUFKFKQJAUEQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• IUPAC传统名: 1-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-3-(3-phenyl-1,2,4-oxadiazol-5-yl)propan-1-one
• 别名: 5-{3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-3-oxopropyl}-3-phenyl-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): 2.2836554
• LogD (pH = 7.4): 2.2863889
• Log P: 2.286424
• 摩尔折射率: 124.335 cm^3
• 极化性: 39.01639 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: 3.07
• LOG S: -4.49
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5