7-chloro-3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 823091
• 分子式: C17H19ClN4O
• 平均质量: 330.81196
• 单一同位素质量: 330.12473893
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)Cl)CN(Cc1cn(nc1)C)CC
• Canonical SMILES: CCN(Cc1cc2ccc(cc2[nH]c1=O)Cl)Cc1cnn(c1)C
• InChI: InChI=1S/C17H19ClN4O/c1-3-22(10-12-8-19-21(2)9-12)11-14-6-13-4-5-15(18)7-16(13)20-17(14)23/h4-9H,3,10-11H2,1-2H3,(H,20,23)
• InChIKey: CMRPRFVXVGVGEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-chloro-3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-chloro-3-({ethyl[(1-methylpyrazol-4-yl)methyl]amino}methyl)-1H-quinolin-2-one
• 别名: 7-chloro-3-({ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.278161
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2349115
• LogD (pH = 7.4): 1.9707336
• Log P: 2.533854
• 摩尔折射率: 106.2072 cm^3
• 极化性: 35.06992 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5