benzyl({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine

• ChemBase编号: 609687
• 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(NCc1ccccc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccccc1)C
• InChI: InChI=1S/C19H19F2N3/c1-13(22-11-15-6-4-3-5-7-15)17-12-23-24(14(17)2)19-9-8-16(20)10-18(19)21/h3-10,12-13,22H,11H2,1-2H3
• InChIKey: GYDKQJNBZQMVSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl({1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl})amine
• IUPAC传统名: benzyl({1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl})amine
• 别名: N-benzyl-1-[1-(2,4-difluorophenyl)-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): 1.3517147
• LogD (pH = 7.4): 2.9760394
• Log P: 4.2434263
• 摩尔折射率: 92.2816 cm^3
• 极化性: 35.11137 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: 3.8
• LOG S: -5.16
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5