{[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl]amine

• ChemBase编号: 342110
• 分子式: C23H22FN3O2
• 平均质量: 391.4380832
• 单一同位素质量: 391.16960518
• SMILES: n1c(c(cn1c1cc(F)ccc1)CNCc1ccc(cc1)OC)c1oc(cc1)C
• Canonical SMILES: COc1ccc(cc1)CNCc1cn(nc1c1ccc(o1)C)c1cccc(c1)F
• InChI: InChI=1S/C23H22FN3O2/c1-16-6-11-22(29-16)23-18(14-25-13-17-7-9-21(28-2)10-8-17)15-27(26-23)20-5-3-4-19(24)12-20/h3-12,15,25H,13-14H2,1-2H3
• InChIKey: DAZYIJQTGFOXHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl]amine
• IUPAC传统名: {[1-(3-fluorophenyl)-3-(5-methylfuran-2-yl)pyrazol-4-yl]methyl}[(4-methoxyphenyl)methyl]amine
• 别名: 1-[1-(3-fluorophenyl)-3-(5-methyl-2-furyl)-1H-pyrazol-4-yl]-N-(4-methoxybenzyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6357985
• LogD (pH = 7.4): 3.1783974
• Log P: 4.6198006
• 摩尔折射率: 111.2647 cm^3
• 极化性: 43.971767 Å^3
• 极化表面积: 52.22 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: 4.67
• LOG S: -6.14
• 极化表面积: 52.22 Å^2
• 可自由旋转的化学键: 6