4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(propan-2-yl)-1,3-oxazole

• ChemBase编号: 740377
• 分子式: C16H24N4O
• 平均质量: 288.38796
• 单一同位素质量: 288.19501141
• SMILES: n1(nc(cc1C)C)C1CN(Cc2nc(oc2)C(C)C)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)16-17-14(10-21-16)8-19-6-5-15(9-19)20-13(4)7-12(3)18-20/h7,10-11,15H,5-6,8-9H2,1-4H3
• InChIKey: UNQQJYBZULBSAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-(propan-2-yl)-1,3-oxazole
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-isopropyl-1,3-oxazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-2-isopropyl-1,3-oxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.3524832
• LogD (pH = 7.4): 1.6818771
• Log P: 1.813307
• 摩尔折射率: 93.7302 cm^3
• 极化性: 31.603376 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -1.67
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4