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

• ChemBase编号: 662315
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN(C(c1ncncc1)C)C
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1F)CN(C(c1ccncn1)C)C
• InChI: InChI=1S/C18H20FN5/c1-13(17-8-9-20-12-21-17)23(2)10-14-11-24(3)22-18(14)15-6-4-5-7-16(15)19/h4-9,11-13H,10H2,1-3H3
• InChIKey: WYRYBAWESDXFBM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4227556
• LogD (pH = 7.4): 2.8125167
• Log P: 2.969479
• 摩尔折射率: 103.7333 cm^3
• 极化性: 36.193302 Å^3
• 极化表面积: 46.84 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: 4
• 质子供体: 0
• Log P: 2.01
• LOG S: -2.28
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5