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

• ChemBase编号: 580306
• 分子式: C17H26ClN3O2
• 平均质量: 339.86024
• 单一同位素质量: 339.17135477
• SMILES: c1(c(c(n[nH]1)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)c1[nH]nc(c1Cl)C)C1CCCCC1
• InChI: InChI=1S/C17H26ClN3O2/c1-10-16(18)17(21-20-10)15-9-13(19-11(2)22)8-14(23-15)12-6-4-3-5-7-12/h12-15H,3-9H2,1-2H3,(H,19,22)(H,20,21)/t13-,14-,15+/m1/s1
• InChIKey: SQIVKVVYLZIGTJ-KFWWJZLASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.419909
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0723
• LogD (pH = 7.4): 2.0724618
• Log P: 2.0724642
• 摩尔折射率: 90.4973 cm^3
• 极化性: 35.217224 Å^3
• 极化表面积: 67.01 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: 2
• Log P: 1.97
• LOG S: -3.36
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 3