{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine

• ChemBase编号: 771524
• 分子式: C24H23FN4O
• 平均质量: 402.4640232
• 单一同位素质量: 402.1855896
• SMILES: n1(nc(c(c1)CNCc1cnccc1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNCc1cccnc1)c1ccccc1C
• InChI: InChI=1S/C24H23FN4O/c1-17-6-3-4-8-22(17)29-16-20(15-27-14-18-7-5-11-26-13-18)24(28-29)19-9-10-23(30-2)21(25)12-19/h3-13,16,27H,14-15H2,1-2H3
• InChIKey: GPFORDRQDJHZHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]-N-(3-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8316115
• LogD (pH = 7.4): 3.4979649
• Log P: 4.6557417
• 摩尔折射率: 116.6084 cm^3
• 极化性: 46.21135 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: 3.56
• LOG S: -5.12
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6