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

• ChemBase编号: 820045
• 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(NCc1cc(F)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CNC(c1cnn(c1C)c1cccc(c1)F)C
• InChI: InChI=1S/C19H19F2N3/c1-13(22-11-15-5-3-6-16(20)9-15)19-12-23-24(14(19)2)18-8-4-7-17(21)10-18/h3-10,12-13,22H,11H2,1-2H3
• InChIKey: JSJVZNSMWJWAAW-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}[(3-fluorophenyl)methyl]amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}[(3-fluorophenyl)methyl]amine
• 别名: (3-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): 1.5065435
• LogD (pH = 7.4): 3.20561
• Log P: 4.2434263
• 摩尔折射率: 92.2816 cm^3
• 极化性: 35.106617 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: -5.25
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5