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

• ChemBase编号: 857945
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(n[nH]c(c1)C(C)(C)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)c1n[nH]c(c1)C(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-13(24)21-15-10-17(14-8-6-5-7-9-14)25-18(11-15)16-12-19(23-22-16)20(2,3)4/h12,14-15,17-18H,5-11H2,1-4H3,(H,21,24)(H,22,23)/t15-,17-,18+/m1/s1
• InChIKey: HDPNZBMYYAYRQI-NXHRZFHOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.695195
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1157005
• LogD (pH = 7.4): 3.1157658
• Log P: 3.1157668
• 摩尔折射率: 99.3198 cm^3
• 极化性: 38.801575 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 2.36
• LOG S: -3.75
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 4