benzyl({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 765025
• 分子式: C19H20FN3
• 平均质量: 309.3806032
• 单一同位素质量: 309.16412588
• SMILES: n1(c(c(cn1)C(NCc1ccccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccccc1)C
• InChI: InChI=1S/C19H20FN3/c1-14(21-12-16-7-4-3-5-8-16)19-13-22-23(15(19)2)18-10-6-9-17(20)11-18/h3-11,13-14,21H,12H2,1-2H3
• InChIKey: FFJXXMRKEVMWQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: benzyl({1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-benzyl-1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethanamine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2080147
• LogD (pH = 7.4): 2.8316483
• Log P: 4.1007247
• 摩尔折射率: 92.0652 cm^3
• 极化性: 35.474285 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.88
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5