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

• ChemBase编号: 657136
• 分子式: C24H28FN3O2
• 平均质量: 409.4964232
• 单一同位素质量: 409.21655537
• SMILES: n1(nc(c(c1)CN1C[C@@H](O[C@@H](C1)C)C)c1cc(c(cc1)OC)F)c1c(C)cccc1
• Canonical SMILES: COc1ccc(cc1F)c1nn(cc1CN1C[C@H](C)O[C@@H](C1)C)c1ccccc1C
• InChI: InChI=1S/C24H28FN3O2/c1-16-7-5-6-8-22(16)28-15-20(14-27-12-17(2)30-18(3)13-27)24(26-28)19-9-10-23(29-4)21(25)11-19/h5-11,15,17-18H,12-14H2,1-4H3/t17-,18+
• InChIKey: YNDPAUHGROYUNG-HDICACEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.4046948
• LogD (pH = 7.4): 4.917714
• Log P: 5.1466384
• 摩尔折射率: 117.3595 cm^3
• 极化性: 46.672714 Å^3
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.21
• LOG S: -4.77
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 5