N-[(2S,4R,6S)-2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-6-(2-methylpropyl)oxan-4-yl]acetamide

• ChemBase编号: 662713
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: n1(ncc(c1)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CC(C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-14(2)9-18-10-17(23-15(3)25)11-21(27-18)16-12-22-24(13-16)19-7-5-6-8-20(19)26-4/h5-8,12-14,17-18,21H,9-11H2,1-4H3,(H,23,25)/t17-,18+,21+/m1/s1
• InChIKey: RIRZMSUUPAHULW-LQWHRVPQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]-6-(2-methylpropyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-[1-(2-methoxyphenyl)pyrazol-4-yl]-6-(2-methylpropyl)oxan-4-yl]acetamide
• 别名: N-{(2S*,4R*,6S*)-2-isobutyl-6-[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.441849
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5376234
• LogD (pH = 7.4): 2.537646
• Log P: 2.5376465
• 摩尔折射率: 105.0382 cm^3
• 极化性: 41.349068 Å^3
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.95
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 6