[2-(dimethylamino)-1-phenylethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase编号: 449780
• 分子式: C20H23FN4
• 平均质量: 338.4218232
• 单一同位素质量: 338.19067498
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC(CN(C)C)c1ccccc1
• Canonical SMILES: CN(CC(c1ccccc1)NCc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C20H23FN4/c1-25(2)14-19(15-6-4-3-5-7-15)22-12-17-13-23-24-20(17)16-8-10-18(21)11-9-16/h3-11,13,19,22H,12,14H2,1-2H3,(H,23,24)
• InChIKey: IRAUJYHZJCZBIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethylamino)-1-phenylethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC传统名: [2-(dimethylamino)-1-phenylethyl]({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl})amine
• 别名: N~1~-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N~2~,N~2~-dimethyl-1-phenylethane-1,2-diamine

理论计算性质

JChem

• Acid pKa: 14.503403
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.7439513
• LogD (pH = 7.4): 2.355646
• Log P: 3.814441
• 摩尔折射率: 100.2759 cm^3
• 极化性: 39.616196 Å^3
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.02
• LOG S: -3.24
• 极化表面积: 43.95 Å^2
• 可自由旋转的化学键: 7