3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-8-methyl-1,2-dihydroquinolin-2-one

• ChemBase编号: 751156
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2C)CN(CCn1nccc1)CC
• Canonical SMILES: CCN(Cc1cc2cccc(c2[nH]c1=O)C)CCn1cccn1
• InChI: InChI=1S/C18H22N4O/c1-3-21(10-11-22-9-5-8-19-22)13-16-12-15-7-4-6-14(2)17(15)20-18(16)23/h4-9,12H,3,10-11,13H2,1-2H3,(H,20,23)
• InChIKey: MGSRGIKOTMHYCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-8-methyl-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({ethyl[2-(pyrazol-1-yl)ethyl]amino}methyl)-8-methyl-1H-quinolin-2-one
• 别名: 3-({ethyl[2-(1H-pyrazol-1-yl)ethyl]amino}methyl)-8-methylquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.699112
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.28649643
• LogD (pH = 7.4): 1.4765906
• Log P: 2.5204785
• 摩尔折射率: 105.92 cm^3
• 极化性: 34.974033 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -3.85
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6