5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase编号: 231541
• 分子式: C18H15F3N2OS2
• 平均质量: 396.4497096
• 单一同位素质量: 396.05778977
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1C(F)(F)F)CCCCC3
• InChI: InChI=1S/C18H15F3N2OS2/c19-18(20,21)11-7-4-5-8-12(11)23-16(24)14-10-6-2-1-3-9-13(10)26-15(14)22-17(23)25/h4-5,7-8H,1-3,6,9H2,(H,22,25)
• InChIKey: BYPMMZQYPJOKJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• 别名: 2-Mercapto-3-(2-trifluoromethyl-phenyl)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

登记号

• MDL号: MFCD03973222
• PubChem SID: 164287451
• PubChem CID: 2415316

理论计算性质

• Acid pKa: 5.71119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.306642
• LogD (pH = 7.4): 5.4526124
• Log P: 6.4955354
• 摩尔折射率: 99.5932 cm^3
• 极化性: 35.965782 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 5.604

产品相关信息

• 纯度: 95%