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

• ChemBase编号: 512605
• 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)COc1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1n[nH]c(c1)COc1cccc(c1)F
• InChI: InChI=1S/C18H21FN4O3/c1-2-6-23-10-13(9-17(23)24)20-18(25)16-8-14(21-22-16)11-26-15-5-3-4-12(19)7-15/h3-5,7-8,13H,2,6,9-11H2,1H3,(H,20,25)(H,21,22)
• InChIKey: VWDVIGYXKGEHFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.108251
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4899737
• LogD (pH = 7.4): 1.4818672
• Log P: 1.4900794
• 摩尔折射率: 93.8916 cm^3
• 极化性: 35.216362 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: 0.39
• LOG S: -2.16
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 7