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

• ChemBase编号: 450492
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1(ncc(c1)CN1C(c2noc(c2)C(C)C)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC1c1noc(c1)C(C)C
• InChI: InChI=1S/C21H26N4O2/c1-15(2)21-11-17(23-27-21)18-8-6-10-24(18)13-16-12-22-25(14-16)19-7-4-5-9-20(19)26-3/h4-5,7,9,11-12,14-15,18H,6,8,10,13H2,1-3H3
• InChIKey: XZOQXJINRKSLSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4757469
• LogD (pH = 7.4): 3.6358664
• Log P: 3.7180905
• 摩尔折射率: 106.3896 cm^3
• 极化性: 40.948315 Å^3
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.49
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 6