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

• ChemBase编号: 651675
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1(nc(c(c1)CNCc1c(cncc1)C)c1ccc(cc1)OC)c1c(F)cccc1
• Canonical SMILES: COc1ccc(cc1)c1nn(cc1CNCc1ccncc1C)c1ccccc1F
• InChI: InChI=1S/C24H23FN4O/c1-17-13-26-12-11-19(17)14-27-15-20-16-29(23-6-4-3-5-22(23)25)28-24(20)18-7-9-21(30-2)10-8-18/h3-13,16,27H,14-15H2,1-2H3
• InChIKey: ALJNRZRPKJYTOQ-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}[(3-methylpyridin-4-yl)methyl]amine
• IUPAC传统名: {[1-(2-fluorophenyl)-3-(4-methoxyphenyl)pyrazol-4-yl]methyl}[(3-methylpyridin-4-yl)methyl]amine
• 别名: 1-[1-(2-fluorophenyl)-3-(4-methoxyphenyl)-1H-pyrazol-4-yl]-N-[(3-methyl-4-pyridinyl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7297513
• LogD (pH = 7.4): 3.333225
• Log P: 4.6557417
• 摩尔折射率: 116.6084 cm^3
• 极化性: 46.217316 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.18
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6