3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole

• ChemBase编号: 432905
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)n[nH]c(c1)COc1ccccc1
• Canonical SMILES: C[C@@H]1CC[C@H](N1C(=O)c1cc([nH]n1)COc1ccccc1)C
• InChI: InChI=1S/C17H21N3O2/c1-12-8-9-13(2)20(12)17(21)16-10-14(18-19-16)11-22-15-6-4-3-5-7-15/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,18,19)/t12-,13-/m1/s1
• InChIKey: HHBMYHDDLBYCCA-CHWSQXEVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(phenoxymethyl)-1H-pyrazole
• 别名: 3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-5-(phenoxymethyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.07599
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6870105
• LogD (pH = 7.4): 2.6861305
• Log P: 2.6870232
• 摩尔折射率: 85.5771 cm^3
• 极化性: 32.409523 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.52
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4