3-(3,3-diethylpyrrolidine-1-carbonyl)-5-(2-fluorophenoxymethyl)-1H-pyrazole

• ChemBase编号: 517506
• 分子式: C19H24FN3O2
• 平均质量: 345.4111632
• 单一同位素质量: 345.18525524
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)N1CC(CC1)(CC)CC
• Canonical SMILES: CCC1(CC)CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C19H24FN3O2/c1-3-19(4-2)9-10-23(13-19)18(24)16-11-14(21-22-16)12-25-17-8-6-5-7-15(17)20/h5-8,11H,3-4,9-10,12-13H2,1-2H3,(H,21,22)
• InChIKey: GMTYYCVQUXFDDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,3-diethylpyrrolidine-1-carbonyl)-5-(2-fluorophenoxymethyl)-1H-pyrazole
• IUPAC传统名: 3-(3,3-diethylpyrrolidine-1-carbonyl)-5-(2-fluorophenoxymethyl)-1H-pyrazole
• 别名: 3-[(3,3-diethylpyrrolidin-1-yl)carbonyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 10.083472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6286736
• LogD (pH = 7.4): 3.6278088
• Log P: 3.628686
• 摩尔折射率: 95.0276 cm^3
• 极化性: 35.773502 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6