1-methyl-3-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one

• ChemBase编号: 847149
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(C(=O)N2CC(c3c(c4c(C)cccc4)cn[nH]3)CCC2)c(=O)c2c(n(c1)C)cccc2
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCCN(C1)C(=O)c1cn(C)c2c(c1=O)cccc2
• InChI: InChI=1S/C26H26N4O2/c1-17-8-3-4-10-19(17)21-14-27-28-24(21)18-9-7-13-30(15-18)26(32)22-16-29(2)23-12-6-5-11-20(23)25(22)31/h3-6,8,10-12,14,16,18H,7,9,13,15H2,1-2H3,(H,27,28)
• InChIKey: VICSUKBPPORHTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1,4-dihydroquinolin-4-one
• IUPAC传统名: 1-methyl-3-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}quinolin-4-one
• 别名: 1-methyl-3-({3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)-4(1H)-quinolinone

理论计算性质

Provided by Chembridge

• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1
• Log P: 1.38
• LOG S: -6.91

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.29815
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.633069
• LogD (pH = 7.4): 3.6331382
• Log P: 3.6331391
• 摩尔折射率: 127.4495 cm^3
• 极化性: 48.568657 Å^3
• 极化表面积: 69.3 Å^2