{[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine

• ChemBase编号: 616483
• 分子式: C18H19FN4
• 平均质量: 310.3686632
• 单一同位素质量: 310.15937485
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN(C(c1cnccc1)C)C
• Canonical SMILES: Fc1ccc(c(c1)CN(C(c1cccnc1)C)C)n1cccn1
• InChI: InChI=1S/C18H19FN4/c1-14(15-5-3-8-20-12-15)22(2)13-16-11-17(19)6-7-18(16)23-10-4-9-21-23/h3-12,14H,13H2,1-2H3
• InChIKey: IVADIJJASNNJDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[5-fluoro-2-(pyrazol-1-yl)phenyl]methyl}(methyl)[1-(pyridin-3-yl)ethyl]amine
• 别名: N-[5-fluoro-2-(1H-pyrazol-1-yl)benzyl]-N-methyl-1-pyridin-3-ylethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.53524494
• LogD (pH = 7.4): 2.3057718
• Log P: 3.0665388
• 摩尔折射率: 90.0533 cm^3
• 极化性: 34.63772 Å^3
• 极化表面积: 33.95 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: 0
• Log P: 2.65
• LOG S: -1.42
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 5