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

• ChemBase编号: 564258
• 分子式: C22H20F3N5OS
• 平均质量: 459.4873096
• 单一同位素质量: 459.13406595
• SMILES: c12c(ncn(c1=O)Cc1cn(nc1)C)sc1c2CCC(C1)NCc1cc(c(c(c1)F)F)F
• Canonical SMILES: Cn1ncc(c1)Cn1cnc2c(c1=O)c1CCC(Cc1s2)NCc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C22H20F3N5OS/c1-29-9-13(8-28-29)10-30-11-27-21-19(22(30)31)15-3-2-14(6-18(15)32-21)26-7-12-4-16(23)20(25)17(24)5-12/h4-5,8-9,11,14,26H,2-3,6-7,10H2,1H3
• InChIKey: MOVWHJTUEYZYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-methyl-1H-pyrazol-4-yl)methyl]-11-{[(3,4,5-trifluorophenyl)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-{[(3,4,5-trifluorophenyl)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-[(3,4,5-trifluorobenzyl)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: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.65294564
• LogD (pH = 7.4): 2.0690901
• Log P: 3.7234416
• 摩尔折射率: 128.3179 cm^3
• 极化性: 42.293148 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.18
• LOG S: -6.03
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 5