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

• ChemBase编号: 593016
• 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)CC1NCCOC1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)CC1COCCN1)C
• InChI: InChI=1S/C18H24N4O3/c1-21(18(23)8-15-13-25-7-6-19-15)11-14-10-20-22(12-14)16-4-3-5-17(9-16)24-2/h3-5,9-10,12,15,19H,6-8,11,13H2,1-2H3
• InChIKey: ULIGQCGIZIFEBG-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-3-yl)acetamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-(morpholin-3-yl)acetamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-(3-morpholinyl)acetamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6322453
• LogD (pH = 7.4): 0.084299
• Log P: 0.6564141
• 摩尔折射率: 95.2752 cm^3
• 极化性: 37.352505 Å^3
• 极化表面积: 68.62 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: -0.56
• LOG S: -2.54
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6