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

• ChemBase编号: 673492
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C19H23N5O2/c1-2-5-14-13(12-20-23-14)17(25)24-10-8-19(9-11-24)18(26)21-15-6-3-4-7-16(15)22-19/h3-4,6-7,12,22H,2,5,8-11H2,1H3,(H,20,23)(H,21,26)
• InChIKey: QKFKKLHQHCZTDI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.45894
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3015451
• LogD (pH = 7.4): 1.3017039
• Log P: 1.3017441
• 摩尔折射率: 102.4951 cm^3
• 极化性: 36.964756 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: 1.46
• LOG S: -3.02
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 3