4-({5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

• ChemBase编号: 554757
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c(c1C)Cc1nc(no1)CN1CCOCC1)C)c1ccccc1
• Canonical SMILES: Cc1nn(c(c1Cc1onc(n1)CN1CCOCC1)C)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-14-17(15(2)24(21-14)16-6-4-3-5-7-16)12-19-20-18(22-26-19)13-23-8-10-25-11-9-23/h3-7H,8-13H2,1-2H3
• InChIKey: DGFREDHDEYCTBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• IUPAC传统名: 4-({5-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine
• 别名: 4-({5-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2516537
• LogD (pH = 7.4): 2.2688613
• Log P: 2.2690847
• 摩尔折射率: 101.0675 cm^3
• 极化性: 38.089935 Å^3
• 极化表面积: 69.21 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: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.73
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 5