4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholine

• ChemBase编号: 724180
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: n1(nc(c(c1)CN1CCOCC1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCOCC1
• InChI: InChI=1S/C21H21F2N3O/c1-15-4-2-3-5-18(15)21-16(13-25-8-10-27-11-9-25)14-26(24-21)20-7-6-17(22)12-19(20)23/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: RPDBIOUDTJPHSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.414421
• LogD (pH = 7.4): 4.5392127
• Log P: 4.6138616
• 摩尔折射率: 102.2751 cm^3
• 极化性: 40.113205 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.9
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4