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

• ChemBase编号: 498594
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O)C
• InChI: InChI=1S/C20H25N5O2/c1-3-6-14-13-17(24(2)23-14)18(26)25-11-9-20(10-12-25)19(27)21-15-7-4-5-8-16(15)22-20/h4-5,7-8,13,22H,3,6,9-12H2,1-2H3,(H,21,27)
• InChIKey: RNMBSXHUIFDMRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-carbonyl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(1-methyl-3-propyl-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: 12.97373
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3452828
• LogD (pH = 7.4): 1.3454185
• Log P: 1.3454212
• 摩尔折射率: 117.5886 cm^3
• 极化性: 38.723568 Å^3
• 极化表面积: 79.26 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: 2
• Log P: 0.82
• LOG S: -2.58
• 极化表面积: 79.26 Å^2
• 可自由旋转的化学键: 3