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

• ChemBase编号: 721114
• 分子式: C18H24N4O3S
• 平均质量: 376.47316
• 单一同位素质量: 376.15691165
• SMILES: N1(C(=O)Cc2cscc2)C(CC(=O)NCc2cn(nc2)CC)COCC1
• Canonical SMILES: CCn1ncc(c1)CNC(=O)CC1COCCN1C(=O)Cc1cscc1
• InChI: InChI=1S/C18H24N4O3S/c1-2-21-11-15(10-20-21)9-19-17(23)8-16-12-25-5-4-22(16)18(24)7-14-3-6-26-13-14/h3,6,10-11,13,16H,2,4-5,7-9,12H2,1H3,(H,19,23)
• InChIKey: PCQAUMWSKFYFQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.222961
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.51390725
• LogD (pH = 7.4): 0.5139819
• Log P: 0.51398283
• 摩尔折射率: 110.5992 cm^3
• 极化性: 37.99979 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.48
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 7