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

• ChemBase编号: 865146
• 分子式: C22H23F2N3O2
• 平均质量: 399.4337264
• 单一同位素质量: 399.17583343
• SMILES: n1(nc(c(c1)CN1C(COCC1)CO)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: OCC1COCCN1Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F
• InChI: InChI=1S/C22H23F2N3O2/c1-15-4-2-3-5-19(15)22-16(11-26-8-9-29-14-18(26)13-28)12-27(25-22)21-7-6-17(23)10-20(21)24/h2-7,10,12,18,28H,8-9,11,13-14H2,1H3
• InChIKey: PJLLVYONQGVGEP-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}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-3-morpholinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.038291
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9085493
• LogD (pH = 7.4): 3.9275792
• Log P: 3.9835267
• 摩尔折射率: 108.2376 cm^3
• 极化性: 42.578503 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 4.04
• LOG S: -4.55
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5