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

• ChemBase编号: 496762
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: c1(c(nn(c1)c1c(C)cccc1)c1cc(c(cc1)OC)F)CN1C(COCC1)CC
• Canonical SMILES: CCC1COCCN1Cc1cn(nc1c1ccc(c(c1)F)OC)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-4-20-16-30-12-11-27(20)14-19-15-28(22-8-6-5-7-17(22)2)26-24(19)18-9-10-23(29-3)21(25)13-18/h5-10,13,15,20H,4,11-12,14,16H2,1-3H3
• InChIKey: FMYSLFCBEWVLMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5708344
• LogD (pH = 7.4): 5.04814
• Log P: 5.252586
• 摩尔折射率: 117.4647 cm^3
• 极化性: 46.672714 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.25
• LOG S: -4.81
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6