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

• ChemBase编号: 834994
• 分子式: C23H24FN5O
• 平均质量: 405.4679632
• 单一同位素质量: 405.19648863
• SMILES: n1(c(=O)c(cc2c1cc(cc2)F)CNCc1c(n(nc1C)C)C)Cc1ncccc1
• Canonical SMILES: Fc1ccc2c(c1)n(Cc1ccccn1)c(=O)c(c2)CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H24FN5O/c1-15-21(16(2)28(3)27-15)13-25-12-18-10-17-7-8-19(24)11-22(17)29(23(18)30)14-20-6-4-5-9-26-20/h4-11,25H,12-14H2,1-3H3
• InChIKey: UCLYLGOZIHOVGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-1-(pyridin-2-ylmethyl)-3-({[(trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-fluoro-1-(pyridin-2-ylmethyl)-3-({[(trimethylpyrazol-4-yl)methyl]amino}methyl)quinolin-2-one
• 别名: 7-fluoro-1-(2-pyridinylmethyl)-3-({[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-2(1H)-quinolinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.29537532
• LogD (pH = 7.4): 1.4523553
• Log P: 2.1159256
• 摩尔折射率: 126.3661 cm^3
• 极化性: 43.231876 Å^3
• 极化表面积: 63.05 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: 5
• 质子供体: 1
• Log P: 0.67
• LOG S: -5.2
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 6