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

• ChemBase编号: 547935
• 分子式: C21H21FN6
• 平均质量: 376.4300432
• 单一同位素质量: 376.18117292
• SMILES: n1(c(c(cn1)C(NCc1n(c2ncccn2)ccc1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NCc1cccn1c1ncccn1)C
• InChI: InChI=1S/C21H21FN6/c1-15(20-14-26-28(16(20)2)18-7-3-6-17(22)12-18)25-13-19-8-4-11-27(19)21-23-9-5-10-24-21/h3-12,14-15,25H,13H2,1-2H3
• InChIKey: KYOHZFHURMTNTI-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}({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})amine
• IUPAC传统名: {1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})amine
• 别名: 1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-{[1-(2-pyrimidinyl)-1H-pyrrol-2-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.138018
• LogD (pH = 7.4): 2.8660438
• Log P: 3.73752
• 摩尔折射率: 118.3054 cm^3
• 极化性: 40.984947 Å^3
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.38
• LOG S: -5.21
• 极化表面积: 60.56 Å^2
• 可自由旋转的化学键: 6