4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-methoxy-6-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 843143
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(C2c3c(NC(=O)C2)cc(c(c3)N2CCCC2)OC)c(nn(c1)CC)C
• Canonical SMILES: COc1cc2NC(=O)CC(c2cc1N1CCCC1)c1cn(nc1C)CC
• InChI: InChI=1S/C20H26N4O2/c1-4-24-12-16(13(2)22-24)14-10-20(25)21-17-11-19(26-3)18(9-15(14)17)23-7-5-6-8-23/h9,11-12,14H,4-8,10H2,1-3H3,(H,21,25)
• InChIKey: SSGYNGDFGPIRRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-methoxy-6-(pyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(1-ethyl-3-methylpyrazol-4-yl)-7-methoxy-6-(pyrrolidin-1-yl)-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-7-methoxy-6-pyrrolidin-1-yl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 14.542775
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2054715
• LogD (pH = 7.4): 2.2095973
• Log P: 2.2096503
• 摩尔折射率: 115.5058 cm^3
• 极化性: 38.378693 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.83
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 4