1'-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase编号: 571024
• 分子式: C22H20N4O3
• 平均质量: 388.4192
• 单一同位素质量: 388.15354052
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1cc(n[nH]1)c1ccc(cc1)O)CCC2
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C22H20N4O3/c27-15-8-6-14(7-9-15)18-12-19(25-24-18)20(28)26-11-3-10-22(13-26)16-4-1-2-5-17(16)23-21(22)29/h1-2,4-9,12,27H,3,10-11,13H2,(H,23,29)(H,24,25)
• InChIKey: UNSJDGXKUBKDIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1'-[3-(4-hydroxyphenyl)-1H-pyrazole-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC传统名: 1'-[5-(4-hydroxyphenyl)-2H-pyrazole-3-carbonyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• 别名: 1'-{[3-(4-hydroxyphenyl)-1H-pyrazol-5-yl]carbonyl}spiro[indole-3,3'-piperidin]-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.134812
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6047053
• LogD (pH = 7.4): 2.596995
• Log P: 2.6048262
• 摩尔折射率: 110.283 cm^3
• 极化性: 41.903103 Å^3
• 极化表面积: 98.32 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: 4
• 质子供体: 3
• Log P: 1.16
• LOG S: -2.44
• 极化表面积: 98.32 Å^2
• 可自由旋转的化学键: 2