4-[4-chloro-3-(trifluoromethyl)phenyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 233419
• 分子式: C18H14ClF3N2OS2
• 平均质量: 430.8947696
• 单一同位素质量: 430.01881742
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CC(CC1)C)S)c1cc(C(F)(F)F)c(cc1)Cl
• Canonical SMILES: CC1CCc2c(C1)sc1c2c(=O)n(c(n1)S)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C18H14ClF3N2OS2/c1-8-2-4-10-13(6-8)27-15-14(10)16(25)24(17(26)23-15)9-3-5-12(19)11(7-9)18(20,21)22/h3,5,7-8H,2,4,6H2,1H3,(H,23,26)
• InChIKey: LJPYWLWMNLKAKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-chloro-3-(trifluoromethyl)phenyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• IUPAC传统名: 4-[4-chloro-3-(trifluoromethyl)phenyl]-11-methyl-5-sulfanyl-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[4-chloro-3-(trifluoromethyl)phenyl]-2-mercapto-7-methyl-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

登记号

• MDL号: MFCD03960567
• PubChem SID: 164289329
• PubChem CID: 3745447

理论计算性质

• Acid pKa: 5.5899906
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 6.7088885
• LogD (pH = 7.4): 5.8771462
• Log P: 6.9420304
• 摩尔折射率: 104.3456 cm^3
• 极化性: 37.93632 Å^3
• 极化表面积: 32.67 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.083

产品相关信息

• 纯度: 95%