2-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)acetamide

• ChemBase编号: 570757
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(n2nccc2)ccc(c1)OC)CN1C(CC(=O)N)COCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCOCC1CC(=O)N)n1cccn1
• InChI: InChI=1S/C17H22N4O3/c1-23-15-3-4-16(21-6-2-5-19-21)13(9-15)11-20-7-8-24-12-14(20)10-17(18)22/h2-6,9,14H,7-8,10-12H2,1H3,(H2,18,22)
• InChIKey: WEWHIWZOKWTWMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[5-methoxy-2-(1H-pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)acetamide
• IUPAC传统名: 2-(4-{[5-methoxy-2-(pyrazol-1-yl)phenyl]methyl}morpholin-3-yl)acetamide
• 别名: 2-{4-[5-methoxy-2-(1H-pyrazol-1-yl)benzyl]-3-morpholinyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.770725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.80309343
• LogD (pH = 7.4): 0.47736824
• Log P: 0.59210986
• 摩尔折射率: 90.7765 cm^3
• 极化性: 35.510063 Å^3
• 极化表面积: 82.61 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: 1
• Log P: -0.21
• LOG S: -2.74
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6