N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide

• ChemBase编号: 411041
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c(n(nc1)CCC)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H26ClN3O2/c1-4-9-24-13(2)18(12-22-24)20-11-17(23-14(3)25)10-19(26-20)15-5-7-16(21)8-6-15/h5-8,12,17,19-20H,4,9-11H2,1-3H3,(H,23,25)/t17-,19-,20+/m1/s1
• InChIKey: VQVFXENHYSYTQG-RLLQIKCJSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2R,4R,6S)-2-(4-chlorophenyl)-6-(5-methyl-1-propylpyrazol-4-yl)oxan-4-yl]acetamide
• 别名: N-[(2R*,4R*,6S*)-2-(4-chlorophenyl)-6-(5-methyl-1-propyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.918835
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8336744
• LogD (pH = 7.4): 2.8338485
• Log P: 2.8338506
• 摩尔折射率: 114.5342 cm^3
• 极化性: 39.8624 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.46
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5