7-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 722220
• 分子式: C24H23FN4O3
• 平均质量: 434.4628232
• 单一同位素质量: 434.17541884
• SMILES: n1(c(=O)c(cc2c1cc1c(c2)OCO1)CNCc1c(n(nc1)C)C)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)Cn1c(=O)c(CNCc2cnn(c2C)C)cc2c1cc1OCOc1c2
• InChI: InChI=1S/C24H23FN4O3/c1-15-19(12-27-28(15)2)11-26-10-18-7-17-8-22-23(32-14-31-22)9-21(17)29(24(18)30)13-16-4-3-5-20(25)6-16/h3-9,12,26H,10-11,13-14H2,1-2H3
• InChIKey: GAERKAOGKKUXCS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-5-[(3-fluorophenyl)methyl]-2H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-(3-fluorobenzyl)[1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• LogD (pH = 7.4): 2.1190593
• Log P: 2.7439895
• 摩尔折射率: 130.2206 cm^3
• 极化性: 44.85399 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3932781

Provided by Chembridge

• Log P: 1.57
• LOG S: -4.38
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1