1-[3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 366341
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)[nH]nc(c1)CC(C)C
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H25N5O2/c1-13(2)11-14-12-17(24-23-14)18(26)25-9-7-20(8-10-25)19(27)21-15-5-3-4-6-16(15)22-20/h3-6,12-13,22H,7-11H2,1-2H3,(H,21,27)(H,23,24)
• InChIKey: BBRYQYAMYJHHIK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.75285
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.5085759
• LogD (pH = 7.4): 1.5068864
• Log P: 1.5087643
• 摩尔折射率: 106.9212 cm^3
• 极化性: 38.802593 Å^3
• 极化表面积: 90.12 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: 3
• Log P: 1.19
• LOG S: -2.9
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3