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

• ChemBase编号: 406489
• 分子式: C23H21FN4O
• 平均质量: 388.4374432
• 单一同位素质量: 388.16993953
• SMILES: n1n(cc(c1c1cc(F)ccc1)CNCc1cnccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1cc(c(n1)c1cccc(c1)F)CNCc1cccnc1
• InChI: InChI=1S/C23H21FN4O/c1-29-22-9-7-21(8-10-22)28-16-19(15-26-14-17-4-3-11-25-13-17)23(27-28)18-5-2-6-20(24)12-18/h2-13,16,26H,14-15H2,1H3
• InChIKey: CZPUVLUVRJNPPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• IUPAC传统名: {[3-(3-fluorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl}(pyridin-3-ylmethyl)amine
• 别名: 1-[3-(3-fluorophenyl)-1-(4-methoxyphenyl)-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): 1.3182223
• LogD (pH = 7.4): 2.984589
• Log P: 4.14232
• 摩尔折射率: 111.5672 cm^3
• 极化性: 44.44495 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: 3.42
• LOG S: -5.03
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6