4-[2-(2,3-difluorophenyl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase编号: 464613
• 分子式: C19H16F2N4O2
• 平均质量: 370.3527464
• 单一同位素质量: 370.12413221
• SMILES: N1(C(=O)CN(C(=O)Cc2c(c(F)ccc2)F)CC1)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)Cc1cccc(c1F)F
• InChI: InChI=1S/C19H16F2N4O2/c20-15-3-1-2-12(19(15)21)9-17(26)24-6-7-25(18(27)11-24)14-4-5-16-13(8-14)10-22-23-16/h1-5,8,10H,6-7,9,11H2,(H,22,23)
• InChIKey: ZWFHBDDVUGWNJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-difluorophenyl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC传统名: 4-[2-(2,3-difluorophenyl)acetyl]-1-(1H-indazol-5-yl)piperazin-2-one
• 别名: 4-[(2,3-difluorophenyl)acetyl]-1-(1H-indazol-5-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.158715
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4646739
• LogD (pH = 7.4): 1.4646881
• Log P: 1.4646957
• 摩尔折射率: 94.9379 cm^3
• 极化性: 36.322586 Å^3
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.46
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3