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

• ChemBase编号: 334574
• 分子式: C16H26ClN3O2
• 平均质量: 327.84954
• 单一同位素质量: 327.17135477
• SMILES: c1(c(n(nc1C)C)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C
• Canonical SMILES: CC(C[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1c(C)nn(c1Cl)C)C
• InChI: InChI=1S/C16H26ClN3O2/c1-9(2)6-13-7-12(18-11(4)21)8-14(22-13)15-10(3)19-20(5)16(15)17/h9,12-14H,6-8H2,1-5H3,(H,18,21)/t12-,13+,14+/m1/s1
• InChIKey: NJNVOLPUVBIKGG-RDBSUJKOSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-6-isobutyltetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.921287
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4875815
• LogD (pH = 7.4): 1.4877822
• Log P: 1.4877847
• 摩尔折射率: 98.5141 cm^3
• 极化性: 34.024647 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: 1.35
• LOG S: -2.75
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 4