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

• ChemBase编号: 330739
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c1(c(n(nc1)CCC)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)CCc1ccccc1
• Canonical SMILES: CCCn1ncc(c1C)[C@H]1O[C@@H](CCc2ccccc2)C[C@H](C1)NC(=O)C
• InChI: InChI=1S/C22H31N3O2/c1-4-12-25-16(2)21(15-23-25)22-14-19(24-17(3)26)13-20(27-22)11-10-18-8-6-5-7-9-18/h5-9,15,19-20,22H,4,10-14H2,1-3H3,(H,24,26)/t19-,20+,22+/m1/s1
• InChIKey: DBDYWXPCDLQNPV-URVUXULASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.797484
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9628596
• LogD (pH = 7.4): 2.9630337
• Log P: 2.9630358
• 摩尔折射率: 119.0854 cm^3
• 极化性: 41.600952 Å^3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 7