3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid

• ChemBase编号: 95416
• 分子式: C15H11F3N2O2S
• 平均质量: 340.3202496
• 单一同位素质量: 340.04933326
• SMILES: n1c(ccc(c1)C(F)(F)F)Sc1ccc(cc1/C=C/C(=O)O)N
• Canonical SMILES: OC(=O)/C=C/c1cc(N)ccc1Sc1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H11F3N2O2S/c16-15(17,18)10-2-5-13(20-8-10)23-12-4-3-11(19)7-9(12)1-6-14(21)22/h1-8H,19H2,(H,21,22)
• InChIKey: RHEOOLXXWWZGEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid
• IUPAC传统名: 3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]sulfanyl}phenyl)prop-2-enoic acid
• 别名: 3-(5-amino-2-{[5-(trifluoromethyl)pyridin-2-yl]thio}phenyl)acrylic acid

登记号

• MDL号: MFCD01935106
• PubChem SID: 162082065
• PubChem CID: 5903637

理论计算性质

• Acid pKa: 3.0168781
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0713804
• LogD (pH = 7.4): 0.5048552
• Log P: 3.15277
• 摩尔折射率: 84.5747 cm^3
• 极化性: 30.205338 Å^3
• 极化表面积: 76.21 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true