N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(morpholin-4-yl)acetamide

• ChemBase编号: 733461
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1(ncc(c1)CN(C(=O)CN1CCOCC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CN1CCOCC1)C
• InChI: InChI=1S/C18H24N4O3/c1-20(18(23)14-21-6-8-25-9-7-21)12-15-11-19-22(13-15)16-4-3-5-17(10-16)24-2/h3-5,10-11,13H,6-9,12,14H2,1-2H3
• InChIKey: ZHODUXMGMDSJSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.41225567
• LogD (pH = 7.4): 0.7364913
• Log P: 0.7426822
• 摩尔折射率: 96.2003 cm^3
• 极化性: 37.352505 Å^3
• 极化表面积: 59.83 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: 0.21
• LOG S: -3.2
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 6