N-[(2S,4R,6R)-2-(4-chloro-1-methyl-1H-pyrazol-3-yl)-6-cyclohexyloxan-4-yl]acetamide

• ChemBase编号: 613579
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: c1(c(cn(n1)C)Cl)[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)c1nn(cc1Cl)C)C1CCCCC1
• InChI: InChI=1S/C17H26ClN3O2/c1-11(22)19-13-8-15(12-6-4-3-5-7-12)23-16(9-13)17-14(18)10-21(2)20-17/h10,12-13,15-16H,3-9H2,1-2H3,(H,19,22)/t13-,15-,16+/m1/s1
• InChIKey: JPWMLPFSCHLZHK-BMFZPTHFSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.893041
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3784275
• LogD (pH = 7.4): 2.3784301
• Log P: 2.3784301
• 摩尔折射率: 100.7972 cm^3
• 极化性: 35.215134 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.71
• LOG S: -3.14
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 3