5-(2-fluorophenoxymethyl)-3-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]-1H-pyrazole

• ChemBase编号: 408561
• 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(C)C
• Canonical SMILES: CC(CC1CCN(C1)C(=O)c1n[nH]c(c1)COc1ccccc1F)C
• InChI: InChI=1S/C19H24FN3O2/c1-13(2)9-14-7-8-23(11-14)19(24)17-10-15(21-22-17)12-25-18-6-4-3-5-16(18)20/h3-6,10,13-14H,7-9,11-12H2,1-2H3,(H,21,22)
• InChIKey: VYNFIGYBUXNZDM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.083774
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5376918
• LogD (pH = 7.4): 3.5368276
• Log P: 3.5377042
• 摩尔折射率: 95.1781 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: 2.25
• LOG S: -3.64
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6