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

• ChemBase编号: 314924
• 分子式: C19H21FN4O
• 平均质量: 340.3946432
• 单一同位素质量: 340.16993953
• SMILES: c1(C2N(Cc3cn(nc3)c3c(F)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: Cc1onc(c1C1CCCN1Cc1cnn(c1)c1ccccc1F)C
• InChI: InChI=1S/C19H21FN4O/c1-13-19(14(2)25-22-13)18-8-5-9-23(18)11-15-10-21-24(12-15)17-7-4-3-6-16(17)20/h3-4,6-7,10,12,18H,5,8-9,11H2,1-2H3
• InChIKey: MZQXQCDRWYYIRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• IUPAC传统名: 4-(1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}pyrrolidin-2-yl)-3,5-dimethyl-1,2-oxazole
• 别名: 4-(1-{[1-(2-fluorophenyl)-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): 0.7043308
• LogD (pH = 7.4): 2.4455855
• Log P: 3.0286775
• 摩尔折射率: 96.1858 cm^3
• 极化性: 36.16735 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: 2.71
• LOG S: -2.99
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4