N-[(2S,4R,6R)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-6-phenyloxan-4-yl]acetamide

• ChemBase编号: 783289
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(c(n(nc1C)c1ccccc1)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@@H](O[C@@H](C1)c1c(C)nn(c1C)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H27N3O2/c1-16-24(17(2)27(26-16)21-12-8-5-9-13-21)23-15-20(25-18(3)28)14-22(29-23)19-10-6-4-7-11-19/h4-13,20,22-23H,14-15H2,1-3H3,(H,25,28)/t20-,22-,23+/m1/s1
• InChIKey: SFFGONPIWZSCDM-MZYLBHOOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6R)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-6-phenyloxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6R)-2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-6-phenyloxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6R*)-2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-6-phenyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.656876
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1391287
• LogD (pH = 7.4): 3.1397958
• Log P: 3.1398041
• 摩尔折射率: 114.5066 cm^3
• 极化性: 44.589928 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.16
• LOG S: -3.89
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4