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

• ChemBase编号: 698007
• 分子式: C20H26ClN3O2
• 平均质量: 375.89234
• 单一同位素质量: 375.17135477
• SMILES: c1(c(n(nc1C)C)Cl)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CC(=O)N[C@@H]1C[C@H](CCc2ccccc2)O[C@@H](C1)c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C20H26ClN3O2/c1-13-19(20(21)24(3)23-13)18-12-16(22-14(2)25)11-17(26-18)10-9-15-7-5-4-6-8-15/h4-8,16-18H,9-12H2,1-3H3,(H,22,25)/t16-,17+,18+/m1/s1
• InChIKey: CLOYTKCENQDBTF-SQNIBIBYSA-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-phenylethyl)oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-(5-chloro-1,3-dimethylpyrazol-4-yl)-6-(2-phenylethyl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-6-(2-phenylethyl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.986779
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3343663
• LogD (pH = 7.4): 2.334567
• Log P: 2.3345697
• 摩尔折射率: 114.0605 cm^3
• 极化性: 39.83487 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: 1.84
• LOG S: -3.51
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5