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

• ChemBase编号: 601429
• 分子式: C22H24FN3O2
• 平均质量: 381.4432632
• 单一同位素质量: 381.18525524
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1C(COCC1)CO
• Canonical SMILES: OCC1COCCN1Cc1cn(nc1c1cccc(c1)F)c1cccc(c1)C
• InChI: InChI=1S/C22H24FN3O2/c1-16-4-2-7-20(10-16)26-13-18(12-25-8-9-28-15-21(25)14-27)22(24-26)17-5-3-6-19(23)11-17/h2-7,10-11,13,21,27H,8-9,12,14-15H2,1H3
• InChIKey: KDXZCDQIIVKNJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}morpholin-3-yl)methanol
• IUPAC传统名: (4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}morpholin-3-yl)methanol
• 别名: (4-{[3-(3-fluorophenyl)-1-(3-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): 2.7410834
• LogD (pH = 7.4): 3.7815146
• Log P: 3.8408246
• 摩尔折射率: 108.0212 cm^3
• 极化性: 42.92928 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: 3.57
• LOG S: -4.02
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 5