{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(quinolin-6-ylmethyl)amine

• ChemBase编号: 384950
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: c1(c(cn(n1)C)CNCc1cc2c(nccc2)cc1)c1c(F)cccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CNCc1ccc2c(c1)cccn2
• InChI: InChI=1S/C21H19FN4/c1-26-14-17(21(25-26)18-6-2-3-7-19(18)22)13-23-12-15-8-9-20-16(11-15)5-4-10-24-20/h2-11,14,23H,12-13H2,1H3
• InChIKey: ABVUBJKNDKFXRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}(quinolin-6-ylmethyl)amine
• IUPAC传统名: {[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}(quinolin-6-ylmethyl)amine
• 别名: 1-[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-(6-quinolinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95740795
• LogD (pH = 7.4): 2.4433067
• Log P: 4.01736
• 摩尔折射率: 111.7239 cm^3
• 极化性: 40.98005 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.65
• LOG S: -4.67
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 5