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

• ChemBase编号: 620407
• 分子式: C24H26FN5O
• 平均质量: 419.4945432
• 单一同位素质量: 419.2121387
• SMILES: n1(nc(c(c1)CN(CCc1cn(nc1)C)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CN(CCc1cnn(c1)C)C)c1ccccc1F
• InChI: InChI=1S/C24H26FN5O/c1-28(13-12-18-14-26-29(2)15-18)16-20-17-30(23-7-5-4-6-22(23)25)27-24(20)19-8-10-21(31-3)11-9-19/h4-11,14-15,17H,12-13,16H2,1-3H3
• InChIKey: IDCAZKLAZYYARU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2425733
• LogD (pH = 7.4): 2.8205254
• Log P: 4.459562
• 摩尔折射率: 132.6772 cm^3
• 极化性: 47.510853 Å^3
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.12
• LOG S: -5.43
• 极化表面积: 48.11 Å^2
• 可自由旋转的化学键: 7