1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase编号: 535234
• 分子式: C19H24ClN5O
• 平均质量: 373.87976
• 单一同位素质量: 373.16693809
• SMILES: c1(c(n(nc1CC)C)Cl)CN1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: CCc1nn(c(c1CN1CCC2(CC1)Nc1ccccc1NC2=O)Cl)C
• InChI: InChI=1S/C19H24ClN5O/c1-3-14-13(17(20)24(2)23-14)12-25-10-8-19(9-11-25)18(26)21-15-6-4-5-7-16(15)22-19/h4-7,22H,3,8-12H2,1-2H3,(H,21,26)
• InChIKey: LMQNIDWEYYAMRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

理论计算性质

JChem

• Acid pKa: 12.973748
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.053818874
• LogD (pH = 7.4): 1.6451261
• Log P: 1.9433111
• 摩尔折射率: 117.5869 cm^3
• 极化性: 39.305893 Å^3
• 极化表面积: 62.19 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: 2.57
• LOG S: -4.12
• 极化表面积: 62.19 Å^2
• 可自由旋转的化学键: 3