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

• ChemBase编号: 751047
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: n1c(noc1c1ccccc1)N1CC(n2nc(cc2C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H19N5O/c1-12-10-13(2)22(19-12)15-8-9-21(11-15)17-18-16(23-20-17)14-6-4-3-5-7-14/h3-7,10,15H,8-9,11H2,1-2H3
• InChIKey: MKBFPODVDKYYLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]-5-phenyl-1,2,4-oxadiazole
• IUPAC传统名: 3-[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]-5-phenyl-1,2,4-oxadiazole
• 别名: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-pyrrolidinyl]-5-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): 2.9688163
• LogD (pH = 7.4): 2.971551
• Log P: 2.971586
• 摩尔折射率: 111.4505 cm^3
• 极化性: 33.332016 Å^3
• 极化表面积: 59.98 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: 4
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.57
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 3