4-{[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)phenyl]methyl}morpholine

• ChemBase编号: 407272
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(nn(c1)CC)C)c1cc(CN2CCOCC2)ccc1
• Canonical SMILES: CCn1cc(c(n1)C)c1cccc(c1)CN1CCOCC1
• InChI: InChI=1S/C17H23N3O/c1-3-20-13-17(14(2)18-20)16-6-4-5-15(11-16)12-19-7-9-21-10-8-19/h4-6,11,13H,3,7-10,12H2,1-2H3
• InChIKey: YGFOODCYCHQSLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)phenyl]methyl}morpholine
• IUPAC传统名: 4-{[3-(1-ethyl-3-methylpyrazol-4-yl)phenyl]methyl}morpholine
• 别名: 4-[3-(1-ethyl-3-methyl-1H-pyrazol-4-yl)benzyl]morpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.64164275
• LogD (pH = 7.4): 2.0788016
• Log P: 2.2594056
• 摩尔折射率: 97.0549 cm^3
• 极化性: 34.180668 Å^3
• 极化表面积: 30.29 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: 3
• 质子供体: 0
• Log P: 2.39
• LOG S: -2.31
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4