5-(2-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 718663
• 分子式: C18H21FN4O3
• 平均质量: 360.3827432
• 单一同位素质量: 360.15976877
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)COc1ccccc1F
• InChI: InChI=1S/C18H21FN4O3/c1-2-7-23-10-12(9-17(23)24)20-18(25)15-8-13(21-22-15)11-26-16-6-4-3-5-14(16)19/h3-6,8,12H,2,7,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: SKTYXHXXEHXKKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-fluorophenoxymethyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-fluorophenoxy)methyl]-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.108202
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4899737
• LogD (pH = 7.4): 1.4818662
• Log P: 1.4900794
• 摩尔折射率: 93.8916 cm^3
• 极化性: 35.216686 Å^3
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.38
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7