3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one

• ChemBase编号: 703780
• 分子式: C21H27FN4O2
• 平均质量: 386.4630832
• 单一同位素质量: 386.21180434
• SMILES: c1(c(n(nc1C)CC)C)CN(Cc1c(=O)[nH]c2c(c1)ccc(c2)F)CCOC
• Canonical SMILES: COCCN(Cc1c(C)nn(c1C)CC)Cc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C21H27FN4O2/c1-5-26-15(3)19(14(2)24-26)13-25(8-9-28-4)12-17-10-16-6-7-18(22)11-20(16)23-21(17)27/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,23,27)
• InChIKey: FRFCQEIEYSZLTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-7-fluoro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-({[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](2-methoxyethyl)amino}methyl)-7-fluoro-1H-quinolin-2-one
• 别名: 3-{[[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](2-methoxyethyl)amino]methyl}-7-fluoroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.096744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3252576
• LogD (pH = 7.4): 1.9789499
• Log P: 2.3564672
• 摩尔折射率: 122.4035 cm^3
• 极化性: 40.770256 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.84
• LOG S: -3.59
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 8