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

• ChemBase编号: 642208
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c1(n(nc(c1)CC(C)C)CC)C(=O)N1CCC2(C(=O)Nc3c2cccc3)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCC2(CC1)C(=O)Nc1c2cccc1)CC(C)C
• InChI: InChI=1S/C22H28N4O2/c1-4-26-19(14-16(24-26)13-15(2)3)20(27)25-11-9-22(10-12-25)17-7-5-6-8-18(17)23-21(22)28/h5-8,14-15H,4,9-13H2,1-3H3,(H,23,28)
• InChIKey: FPSPJBMJJQDLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.236344
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7633069
• LogD (pH = 7.4): 2.7633846
• Log P: 2.7633862
• 摩尔折射率: 122.0245 cm^3
• 极化性: 41.24718 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.87
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4