4-[(1-methyl-1H-pyrazol-4-yl)methyl]-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

• ChemBase编号: 526200
• 分子式: C23H22F3N5O2S
• 平均质量: 489.5132896
• 单一同位素质量: 489.14463063
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: Cn1ncc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C23H22F3N5O2S/c1-30-11-14(9-29-30)12-31-13-28-21-20(22(31)32)17-7-6-16(8-19(17)34-21)27-10-15-4-2-3-5-18(15)33-23(24,25)26/h2-5,9,11,13,16,27H,6-8,10,12H2,1H3
• InChIKey: POIFELBVNBTTEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-pyrazol-4-yl)methyl]-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-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-[(1-methylpyrazol-4-yl)methyl]-11-({[2-(trifluoromethoxy)phenyl]methyl}amino)-8-thia-4,6-diazatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),5-trien-3-one
• 别名: 3-[(1-methyl-1H-pyrazol-4-yl)methyl]-7-{[2-(trifluoromethoxy)benzyl]amino}-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6501622
• LogD (pH = 7.4): 3.054959
• Log P: 4.7264476
• 摩尔折射率: 130.739 cm^3
• 极化性: 44.960064 Å^3
• 极化表面积: 71.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.92
• LOG S: -6.27
• 极化表面积: 73.97 Å^2
• 可自由旋转的化学键: 6