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

• ChemBase编号: 330432
• 分子式: C23H22F3N5OS
• 平均质量: 473.5138896
• 单一同位素质量: 473.14971601
• SMILES: c12c(ncn(c1=O)Cc1cc(C(F)(F)F)ccc1)sc1c2CCC(C1)NCc1cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)CNC1CCc2c(C1)sc1c2c(=O)n(cn1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H22F3N5OS/c1-30-11-15(10-29-30)9-27-17-5-6-18-19(8-17)33-21-20(18)22(32)31(13-28-21)12-14-3-2-4-16(7-14)23(24,25)26/h2-4,7,10-11,13,17,27H,5-6,8-9,12H2,1H3
• InChIKey: PUAFXKXPGAHCIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.45
• 极化表面积: 64.74 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0769807
• LogD (pH = 7.4): 2.438502
• Log P: 4.1731844
• 摩尔折射率: 133.6424 cm^3
• 极化性: 44.204807 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 6