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

• ChemBase编号: 842749
• 分子式: C14H14F3N3O4S
• 平均质量: 377.3388696
• 单一同位素质量: 377.0657116
• SMILES: c12c(nn(c1sc(c2)C(=O)N1C(CC(=O)O)COCC1)C)C(F)(F)F
• Canonical SMILES: OC(=O)CC1COCCN1C(=O)c1cc2c(s1)n(nc2C(F)(F)F)C
• InChI: InChI=1S/C14H14F3N3O4S/c1-19-13-8(11(18-19)14(15,16)17)5-9(25-13)12(23)20-2-3-24-6-7(20)4-10(21)22/h5,7H,2-4,6H2,1H3,(H,21,22)
• InChIKey: OEEPKZMIUBGSSW-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}acetic acid
• IUPAC传统名: {4-[1-methyl-3-(trifluoromethyl)thieno[2,3-c]pyrazole-5-carbonyl]morpholin-3-yl}acetic acid
• 别名: (4-{[1-methyl-3-(trifluoromethyl)-1H-thieno[2,3-c]pyrazol-5-yl]carbonyl}-3-morpholinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 4.036822
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33195662
• LogD (pH = 7.4): -1.3314494
• Log P: 1.8061225
• 摩尔折射率: 91.1057 cm^3
• 极化性: 30.341171 Å^3
• 极化表面积: 84.66 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: 5
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.91
• 极化表面积: 84.66 Å^2
• 可自由旋转的化学键: 3