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

• ChemBase编号: 693338
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(onc2C)C)CC1
• Canonical SMILES: Cc1cc(n(n1)C1CCN(C1)Cc1c(C)noc1C)C
• InChI: InChI=1S/C15H22N4O/c1-10-7-11(2)19(16-10)14-5-6-18(8-14)9-15-12(3)17-20-13(15)4/h7,14H,5-6,8-9H2,1-4H3
• InChIKey: WWYFVUFDLVVEDV-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}-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-{[3-(3,5-dimethylpyrazol-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethyl-1,2-oxazole
• 别名: 4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)pyrrolidin-1-yl]methyl}-3,5-dimethylisoxazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4490358
• LogD (pH = 7.4): 0.32432985
• Log P: 1.1188338
• 摩尔折射率: 91.0841 cm^3
• 极化性: 29.688658 Å^3
• 极化表面积: 47.09 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: 1.56
• LOG S: -1.53
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 3