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

• ChemBase编号: 590506
• 分子式: C19H22N4O2
• 平均质量: 338.40358
• 单一同位素质量: 338.17427596
• SMILES: c1(noc(c1)C)C1N(Cc2c(n3nccc3)ccc(c2)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC1c1noc(c1)C)n1cccn1
• InChI: InChI=1S/C19H22N4O2/c1-14-11-17(21-25-14)19-5-3-9-22(19)13-15-12-16(24-2)6-7-18(15)23-10-4-8-20-23/h4,6-8,10-12,19H,3,5,9,13H2,1-2H3
• InChIKey: WQMUREDMWDAFIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-(1-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}pyrrolidin-2-yl)-5-methyl-1,2-oxazole
• 别名: 3-{1-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]pyrrolidin-2-yl}-5-methylisoxazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9965976
• LogD (pH = 7.4): 2.5600421
• Log P: 2.8305953
• 摩尔折射率: 97.394 cm^3
• 极化性: 37.25815 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: 1.76
• LOG S: -2.16
• 极化表面积: 56.32 Å^2
• 可自由旋转的化学键: 5