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

• ChemBase编号: 611563
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1(nc(c(c1)CNCCc1ccncc1)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCCc1ccncc1)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O/c1-30-21-8-6-19(7-9-21)24-20(16-27-15-12-18-10-13-26-14-11-18)17-29(28-24)23-5-3-2-4-22(23)25/h2-11,13-14,17,27H,12,15-16H2,1H3
• InChIKey: XIUNTGTYCWHQOC-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}[2-(pyridin-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[2-(pyridin-4-yl)ethyl]amine
• 别名: N-{[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(4-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0287566
• LogD (pH = 7.4): 2.284896
• Log P: 4.4309816
• 摩尔折射率: 116.3222 cm^3
• 极化性: 46.218826 Å^3
• 极化表面积: 51.97 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: 5
• 质子供体: 1
• Log P: 4.27
• LOG S: -5.48
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7