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

• ChemBase编号: 711760
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1C(COCC1)CC
• Canonical SMILES: CCC1COCCN1Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-3-18-16-29-12-11-26(18)14-17-15-27(19-7-5-4-6-8-19)25-23(17)21-10-9-20(28-2)13-22(21)24/h4-10,13,15,18H,3,11-12,14,16H2,1-2H3
• InChIKey: AKORHXHPANYTOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}morpholine
• IUPAC传统名: 3-ethyl-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}morpholine
• 别名: 3-ethyl-4-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-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): 3.4014153
• LogD (pH = 7.4): 4.637724
• Log P: 4.7391644
• 摩尔折射率: 112.4235 cm^3
• 极化性: 44.91305 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.38
• LOG S: -4.82
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 6