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

• ChemBase编号: 398766
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(cc(n[nH]1)C(C)C)C(=O)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C19H23N5O2/c1-12(2)15-11-16(23-22-15)17(25)24-9-7-19(8-10-24)18(26)20-13-5-3-4-6-14(13)21-19/h3-6,11-12,21H,7-10H2,1-2H3,(H,20,26)(H,22,23)
• InChIKey: YBEICVWJOAOBCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC传统名: 1-(5-isopropyl-2H-pyrazole-3-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• 别名: 1-[(3-isopropyl-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: 9.722492
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3199873
• LogD (pH = 7.4): 1.3181496
• Log P: 1.3201628
• 摩尔折射率: 102.3461 cm^3
• 极化性: 36.965843 Å^3
• 极化表面积: 90.12 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: 3
• 质子供体: 3
• Log P: 0.66
• LOG S: -2.34
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 2