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

• ChemBase编号: 622794
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: c1(c(nn(c1)c1cc(ccc1)C)c1cc(F)ccc1)CN1CCOCC1
• Canonical SMILES: Fc1cccc(c1)c1nn(cc1CN1CCOCC1)c1cccc(c1)C
• InChI: InChI=1S/C21H22FN3O/c1-16-4-2-7-20(12-16)25-15-18(14-24-8-10-26-11-9-24)21(23-25)17-5-3-6-19(22)13-17/h2-7,12-13,15H,8-11,14H2,1H3
• InChIKey: CODRSXDUQOHNIO-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}morpholine
• IUPAC传统名: 4-{[3-(3-fluorophenyl)-1-(3-methylphenyl)pyrazol-4-yl]methyl}morpholine
• 别名: 4-{[3-(3-fluorophenyl)-1-(3-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): 3.2468596
• LogD (pH = 7.4): 4.3921976
• Log P: 4.4711595
• 摩尔折射率: 102.0587 cm^3
• 极化性: 40.486176 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: 4.43
• LOG S: -3.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4