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

• ChemBase编号: 320043
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1(nc(c(c1)CNC1CCOCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CNC1CCOCC1)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O2/c1-16-5-3-4-6-21(16)27-15-18(14-25-19-9-11-29-12-10-19)23(26-27)17-7-8-22(28-2)20(24)13-17/h3-8,13,15,19,25H,9-12,14H2,1-2H3
• InChIKey: WBUKOZYGRBCTAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9186641
• LogD (pH = 7.4): 1.899729
• Log P: 4.110127
• 摩尔折射率: 112.6282 cm^3
• 极化性: 44.828323 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.53
• LOG S: -4.77
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5