3-(3-fluorophenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-4-carboxamide

• ChemBase编号: 718467
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c1(c(n[nH]c1)c1cc(F)ccc1)C(=O)NC1CC(=O)N(C1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)NC(=O)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C17H19FN4O2/c1-2-6-22-10-13(8-15(22)23)20-17(24)14-9-19-21-16(14)11-4-3-5-12(18)7-11/h3-5,7,9,13H,2,6,8,10H2,1H3,(H,19,21)(H,20,24)
• InChIKey: DSIQPJQZRLMDQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-fluorophenyl)-N-(5-oxo-1-propylpyrrolidin-3-yl)-1H-pyrazole-4-carboxamide
• 别名: 3-(3-fluorophenyl)-N-(5-oxo-1-propyl-3-pyrrolidinyl)-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.666158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6504494
• LogD (pH = 7.4): 1.6481724
• Log P: 1.6505018
• 摩尔折射率: 88.0745 cm^3
• 极化性: 33.972183 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.72
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 5