4-[3-(difluoromethoxy)benzoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one

• ChemBase编号: 703627
• 分子式: C20H18F2N4O3
• 平均质量: 400.3787264
• 单一同位素质量: 400.1346969
• SMILES: N1(C(=O)c2cc(OC(F)F)ccc2)CC(=O)N(c2cc3[nH]ncc3cc2)CC1C
• Canonical SMILES: FC(Oc1cccc(c1)C(=O)N1CC(=O)N(CC1C)c1ccc2c(c1)[nH]nc2)F
• InChI: InChI=1S/C20H18F2N4O3/c1-12-10-26(15-6-5-14-9-23-24-17(14)8-15)18(27)11-25(12)19(28)13-3-2-4-16(7-13)29-20(21)22/h2-9,12,20H,10-11H2,1H3,(H,23,24)
• InChIKey: LUTIXOOGZITBHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(difluoromethoxy)benzoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• IUPAC传统名: 4-[3-(difluoromethoxy)benzoyl]-1-(1H-indazol-6-yl)-5-methylpiperazin-2-one
• 别名: 4-[3-(difluoromethoxy)benzoyl]-1-(1H-indazol-6-yl)-5-methyl-2-piperazinone

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.83
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.3847673
• LogD (pH = 7.4): 2.3847733
• Log P: 2.3847885
• 摩尔折射率: 101.3446 cm^3
• 极化性: 38.731384 Å^3
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.852509
• 质子受体: 4