4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepane

• ChemBase编号: 649107
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: n1(nc(c(c1)CN1CCCOCC1)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1CCOCCC1)c1ccccc1C
• InChI: InChI=1S/C23H26FN3O2/c1-17-6-3-4-7-21(17)27-16-19(15-26-10-5-12-29-13-11-26)23(25-27)18-8-9-22(28-2)20(24)14-18/h3-4,6-9,14,16H,5,10-13,15H2,1-2H3
• InChIKey: GQMFBGJZTSFIEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepane
• IUPAC传统名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)pyrazol-4-yl]methyl}-1,4-oxazepane
• 别名: 4-{[3-(3-fluoro-4-methoxyphenyl)-1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-1,4-oxazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8669147
• LogD (pH = 7.4): 3.6350987
• Log P: 4.373448
• 摩尔折射率: 113.3873 cm^3
• 极化性: 44.8283 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.9
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5