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

• ChemBase编号: 682571
• 分子式: C17H20FN3O2
• 平均质量: 317.3580032
• 单一同位素质量: 317.15395512
• SMILES: c1(C(=O)N2[C@@H](CC[C@H]2C)C)n[nH]c(c1)COc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1[C@H](C)CC[C@H]1C
• InChI: InChI=1S/C17H20FN3O2/c1-11-6-7-12(2)21(11)17(22)16-9-14(19-20-16)10-23-15-5-3-4-13(18)8-15/h3-5,8-9,11-12H,6-7,10H2,1-2H3,(H,19,20)/t11-,12-/m1/s1
• InChIKey: ILMNAKVMJRHDAQ-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]-5-(3-fluorophenoxymethyl)-1H-pyrazole
• 别名: 3-{[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]carbonyl}-5-[(3-fluorophenoxy)methyl]-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): 2.8297126
• LogD (pH = 7.4): 2.8288326
• Log P: 2.829725
• 摩尔折射率: 85.7935 cm^3
• 极化性: 32.106518 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: 1.43
• LOG S: -2.74
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 4