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

• ChemBase编号: 592774
• 分子式: C24H23FN4O2
• 平均质量: 418.4634232
• 单一同位素质量: 418.18050422
• SMILES: n1c(c(cc2c1cc1c(c2)OCO1)CNCCn1nc(cc1C)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2cc3OCOc3cc2cc1CNCCn1nc(cc1C)C
• InChI: InChI=1S/C24H23FN4O2/c1-15-9-16(2)29(28-15)8-7-26-13-19-10-18-11-22-23(31-14-30-22)12-21(18)27-24(19)17-3-5-20(25)6-4-17/h3-6,9-12,26H,7-8,13-14H2,1-2H3
• InChIKey: GQCXRNZEYAGSGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9266729
• LogD (pH = 7.4): 2.2294445
• Log P: 4.048773
• 摩尔折射率: 126.7084 cm^3
• 极化性: 46.89815 Å^3
• 极化表面积: 61.2 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: 6
• 质子供体: 1
• Log P: 4.3
• LOG S: -4.8
• 极化表面积: 61.2 Å^2
• 可自由旋转的化学键: 6