(2R,6S)-4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine

• ChemBase编号: 862321
• 分子式: C22H23ClFN3O
• 平均质量: 399.8889232
• 单一同位素质量: 399.15136827
• SMILES: c1(c(nn(c1)c1ccc(cc1)F)c1c(Cl)cccc1)CN1C[C@@H](O[C@@H](C1)C)C
• Canonical SMILES: C[C@@H]1O[C@H](C)CN(C1)Cc1cn(nc1c1ccccc1Cl)c1ccc(cc1)F
• InChI: InChI=1S/C22H23ClFN3O/c1-15-11-26(12-16(2)28-15)13-17-14-27(19-9-7-18(24)8-10-19)25-22(17)20-5-3-4-6-21(20)23/h3-10,14-16H,11-13H2,1-2H3/t15-,16+
• InChIKey: ACOGPWKTKWAGNQ-IYBDPMFKSA-N

名称和登记号

名称

• IUPAC标准名: (2R,6S)-4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• IUPAC传统名: (2R,6S)-4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl}-2,6-dimethylmorpholine
• 别名: (2R*,6S*)-4-{[3-(2-chlorophenyl)-1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2,6-dimethylmorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.17041
• LogD (pH = 7.4): 5.3159313
• Log P: 5.394933
• 摩尔折射率: 110.6599 cm^3
• 极化性: 44.259087 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.49
• LOG S: -4.94
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4