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

• ChemBase编号: 686342
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: c1(C2N(Cc3cn(nc3)c3c(OC)cccc3)CCC2)c(onc1C)C
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC1c1c(C)noc1C
• InChI: InChI=1S/C20H24N4O2/c1-14-20(15(2)26-22-14)18-8-6-10-23(18)12-16-11-21-24(13-16)17-7-4-5-9-19(17)25-3/h4-5,7,9,11,13,18H,6,8,10,12H2,1-3H3
• InChIKey: XQJSTKFRIJFDRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.38088325
• LogD (pH = 7.4): 2.126716
• Log P: 2.7283044
• 摩尔折射率: 102.4326 cm^3
• 极化性: 39.0259 Å^3
• 极化表面积: 56.32 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.03
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5