N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-3-carboxamide

• ChemBase编号: 844980
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(n2c(nc(c1)c1c(F)cccc1)ccn2)N1CC(C(=O)NCC)CC1
• Canonical SMILES: CCNC(=O)C1CCN(C1)c1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c1-2-21-19(26)13-8-10-24(12-13)18-11-16(14-5-3-4-6-15(14)20)23-17-7-9-22-25(17)18/h3-7,9,11,13H,2,8,10,12H2,1H3,(H,21,26)
• InChIKey: IMNIYFOAIBWBMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]pyrrolidine-3-carboxamide
• 别名: N-ethyl-1-[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.812052
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5840402
• LogD (pH = 7.4): 2.5840755
• Log P: 2.584076
• 摩尔折射率: 107.5305 cm^3
• 极化性: 37.502235 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.47
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 4