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

• ChemBase编号: 661824
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(n(nc1C)c1ccccc1)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C(C)(C)C
• Canonical SMILES: CC(=O)N[C@H]1C[C@H](O[C@H](C1)C(C)(C)C)c1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C22H31N3O2/c1-14-21(15(2)25(24-14)18-10-8-7-9-11-18)19-12-17(23-16(3)26)13-20(27-19)22(4,5)6/h7-11,17,19-20H,12-13H2,1-6H3,(H,23,26)/t17-,19-,20+/m0/s1
• InChIKey: AZRMWXJJVTTWFK-YSIASYRMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.796343
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0369594
• LogD (pH = 7.4): 3.0376265
• Log P: 3.037635
• 摩尔折射率: 108.0363 cm^3
• 极化性: 42.357887 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: 2.45
• LOG S: -3.99
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4