2-{4-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]morpholin-3-yl}acetamide

• ChemBase编号: 788175
• 分子式: C14H15F3N4O3S
• 平均质量: 376.3541096
• 单一同位素质量: 376.08169602
• SMILES: c12c(nn(c1sc(c2)C(=O)N1C(CC(=O)N)COCC1)C)C(F)(F)F
• Canonical SMILES: NC(=O)CC1COCCN1C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C14H15F3N4O3S/c1-20-13-8(11(19-20)14(15,16)17)5-9(25-13)12(23)21-2-3-24-6-7(21)4-10(18)22/h5,7H,2-4,6H2,1H3,(H2,18,22)
• InChIKey: OXTQMYSWJYJLMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazole-5-carbonyl]morpholin-3-yl}acetamide
• IUPAC传统名: 2-{4-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]morpholin-3-yl}acetamide
• 别名: 2-(4-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-3-morpholinyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.613006
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.99917984
• LogD (pH = 7.4): 0.99917996
• Log P: 0.9991799
• 摩尔折射率: 92.9279 cm^3
• 极化性: 30.951656 Å^3
• 极化表面积: 90.45 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: 4
• 质子供体: 1
• Log P: 0.18
• LOG S: -3.41
• 极化表面积: 90.45 Å^2
• 可自由旋转的化学键: 3