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

• ChemBase编号: 411692
• 分子式: C18H21FN4O
• 平均质量: 328.3839432
• 单一同位素质量: 328.16993953
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CN(CCCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cc2ccc(cc2[nH]c1=O)F)CCCc1cnn(c1)C
• InChI: InChI=1S/C18H21FN4O/c1-22(7-3-4-13-10-20-23(2)11-13)12-15-8-14-5-6-16(19)9-17(14)21-18(15)24/h5-6,8-11H,3-4,7,12H2,1-2H3,(H,21,24)
• InChIKey: NTSIDBSGLAOKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.09701
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7551573
• LogD (pH = 7.4): 0.83546215
• Log P: 2.4489331
• 摩尔折射率: 106.2262 cm^3
• 极化性: 34.630825 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: 2.53
• LOG S: -3.75
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 6