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

• ChemBase编号: 584070
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: c1(C2N(Cc3c(nn(c3)CC=C)C)CCC2)c(onc1C)C
• Canonical SMILES: C=CCn1cc(c(n1)C)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C17H24N4O/c1-5-8-21-11-15(12(2)18-21)10-20-9-6-7-16(20)17-13(3)19-22-14(17)4/h5,11,16H,1,6-10H2,2-4H3
• InChIKey: AELBTAPUUFHNNP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.45524457
• LogD (pH = 7.4): 1.316045
• Log P: 2.0906372
• 摩尔折射率: 100.2653 cm^3
• 极化性: 33.27883 Å^3
• 极化表面积: 47.09 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: 4
• 质子供体: 0
• Log P: 1.89
• LOG S: -2.0
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 5