N-[(2S,4R,6R)-2-(1-ethyl-1H-pyrazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide

• ChemBase编号: 757276
• 分子式: C19H24FN3O3
• 平均质量: 361.4105632
• 单一同位素质量: 361.18016986
• SMILES: c1([C@H]2O[C@@H](c3cc(c(cc3)F)OC)C[C@H](C2)NC(=O)C)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(c(c1)OC)F
• InChI: InChI=1S/C19H24FN3O3/c1-4-23-11-14(10-21-23)18-9-15(22-12(2)24)8-17(26-18)13-5-6-16(20)19(7-13)25-3/h5-7,10-11,15,17-18H,4,8-9H2,1-3H3,(H,22,24)/t15-,17-,18+/m1/s1
• InChIKey: IVFFLNBQPGIWSG-NXHRZFHOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(1-ethyl-1H-pyrazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(1-ethylpyrazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(1-ethyl-1H-pyrazol-4-yl)-6-(4-fluoro-3-methoxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.686176
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4926945
• LogD (pH = 7.4): 1.4927522
• Log P: 1.4927529
• 摩尔折射率: 106.7353 cm^3
• 极化性: 36.61235 Å^3
• 极化表面积: 65.38 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: 0.32
• LOG S: -3.42
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 5