4-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one

• ChemBase编号: 763722
• 分子式: C21H18FN5O2
• 平均质量: 391.3983232
• 单一同位素质量: 391.14445306
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)C(=O)N1CC(=O)N(c2cc3c([nH]nc3)cc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)cc(n2C)C(=O)N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C21H18FN5O2/c1-25-18-5-2-15(22)8-13(18)10-19(25)21(29)26-6-7-27(20(28)12-26)16-3-4-17-14(9-16)11-23-24-17/h2-5,8-11H,6-7,12H2,1H3,(H,23,24)
• InChIKey: SXVZVOJNRNTIBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-fluoro-1-methyl-1H-indole-2-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• IUPAC传统名: 4-(5-fluoro-1-methylindole-2-carbonyl)-1-(1H-indazol-5-yl)piperazin-2-one
• 别名: 4-[(5-fluoro-1-methyl-1H-indol-2-yl)carbonyl]-1-(1H-indazol-5-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.155808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5842458
• LogD (pH = 7.4): 1.5842599
• Log P: 1.5842676
• 摩尔折射率: 106.5308 cm^3
• 极化性: 41.517918 Å^3
• 极化表面积: 74.23 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: 0.85
• LOG S: -3.89
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 2