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

• ChemBase编号: 545471
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: c1(c(n(nc1)CCC)C)[C@H]1O[C@H](C[C@H](C1)NC(=O)C)C1CCCCC1
• Canonical SMILES: CCCn1ncc(c1C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)C1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-4-10-23-14(2)18(13-21-23)20-12-17(22-15(3)24)11-19(25-20)16-8-6-5-7-9-16/h13,16-17,19-20H,4-12H2,1-3H3,(H,22,24)/t17-,19-,20+/m1/s1
• InChIKey: DYRJKCPSLJMDGF-RLLQIKCJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.801812
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6194398
• LogD (pH = 7.4): 2.619614
• Log P: 2.619616
• 摩尔折射率: 110.8618 cm^3
• 极化性: 38.721565 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: 2.05
• LOG S: -3.49
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5