N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 590111
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)N[C@@H]([C@H](c1ccc(cc1)O)O)C
• InChI: InChI=1S/C17H23N3O3/c1-4-5-13-10-15(20(3)19-13)17(23)18-11(2)16(22)12-6-8-14(21)9-7-12/h6-11,16,21-22H,4-5H2,1-3H3,(H,18,23)/t11-,16-/m1/s1
• InChIKey: JZACHYKYAWIGNZ-BDJLRTHQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-2-methyl-5-propylpyrazole-3-carboxamide
• 别名: N-[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]-1-methyl-3-propyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.47136
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.8789078
• LogD (pH = 7.4): 1.8753968
• Log P: 1.879046
• 摩尔折射率: 99.6082 cm^3
• 极化性: 33.535324 Å^3
• 极化表面积: 87.38 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: 3
• Log P: 0.91
• LOG S: -1.71
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 6