{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2-fluorophenyl)methyl]amine

• ChemBase编号: 532862
• 分子式: C19H19F2N3
• 平均质量: 327.3710664
• 单一同位素质量: 327.15470406
• SMILES: n1(c(c(cn1)C(NCc1c(F)cccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1ccccc1F)C
• InChI: InChI=1S/C19H19F2N3/c1-13(22-11-15-6-3-4-9-19(15)21)18-12-23-24(14(18)2)17-8-5-7-16(20)10-17/h3-10,12-13,22H,11H2,1-2H3
• InChIKey: ABLHTXBGHNRBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}[(2-fluorophenyl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(2-fluorophenyl)methyl]amine
• 别名: (2-fluorobenzyl){1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.8352345
• LogD (pH = 7.4): 3.5666513
• Log P: 4.2434263
• 摩尔折射率: 92.2816 cm^3
• 极化性: 35.106483 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: 3.74
• LOG S: -5.13
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5