13-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.02,6]trideca-1(8),3,6-trien-11-one

• ChemBase编号: 575687
• 分子式: C18H14FN5OS
• 平均质量: 367.4000632
• 单一同位素质量: 367.09030931
• SMILES: c12c(nc3n1ccs3)CNC(=O)CC2c1c(n2nccc2)ccc(c1)F
• Canonical SMILES: O=C1NCc2c(C(C1)c1cc(F)ccc1n1cccn1)n1c(n2)scc1
• InChI: InChI=1S/C18H14FN5OS/c19-11-2-3-15(24-5-1-4-21-24)12(8-11)13-9-16(25)20-10-14-17(13)23-6-7-26-18(23)22-14/h1-8,13H,9-10H2,(H,20,25)
• InChIKey: FFDASPTVEMKIKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 13-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• IUPAC传统名: 13-[5-fluoro-2-(pyrazol-1-yl)phenyl]-5-thia-2,7,10-triazatricyclo[6.5.0.0^2,^6]trideca-1(8),3,6-trien-11-one
• 别名: 5-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-5,6,8,9-tetrahydro-7H-[1,3]thiazolo[3',2':1,2]imidazo[4,5-c]azepin-7-one

理论计算性质

JChem

• Acid pKa: 13.047137
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6110939
• LogD (pH = 7.4): 1.6163232
• Log P: 1.6163913
• 摩尔折射率: 107.3485 cm^3
• 极化性: 36.188297 Å^3
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.23
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 2