4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-(1H-indazol-6-yl)piperazin-2-one

• ChemBase编号: 843484
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: N1(C(=O)CN(C(=O)CC2c3c(CC2)cccc3)CC1)c1cc2[nH]ncc2cc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccc2c(c1)[nH]nc2)CC1CCc2c1cccc2
• InChI: InChI=1S/C22H22N4O2/c27-21(11-16-6-5-15-3-1-2-4-19(15)16)25-9-10-26(22(28)14-25)18-8-7-17-13-23-24-20(17)12-18/h1-4,7-8,12-13,16H,5-6,9-11,14H2,(H,23,24)
• InChIKey: UBYDOAQHUWQNIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-(1H-indazol-6-yl)piperazin-2-one
• IUPAC传统名: 4-[2-(2,3-dihydro-1H-inden-1-yl)acetyl]-1-(1H-indazol-6-yl)piperazin-2-one
• 别名: 4-(2,3-dihydro-1H-inden-1-ylacetyl)-1-(1H-indazol-6-yl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 11.856308
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9605538
• LogD (pH = 7.4): 1.96056
• Log P: 1.9605751
• 摩尔折射率: 106.8937 cm^3
• 极化性: 41.67555 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: 2.75
• LOG S: -4.28
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3