N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 624680
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(c1c(F)cccc1)N1CCCC1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCC(c1ccccc1F)N1CCCC1
• InChI: InChI=1S/C19H20FN5O/c20-15-7-2-1-6-14(15)17(24-9-3-4-10-24)13-22-19(26)16-12-18-21-8-5-11-25(18)23-16/h1-2,5-8,11-12,17H,3-4,9-10,13H2,(H,22,26)
• InChIKey: DNXGVXUBTWQPLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(2-fluorophenyl)-2-(pyrrolidin-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[2-(2-fluorophenyl)-2-pyrrolidin-1-ylethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.897154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6837816
• LogD (pH = 7.4): 2.2186763
• Log P: 2.4645233
• 摩尔折射率: 107.436 cm^3
• 极化性: 36.344486 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 0.65
• LOG S: -2.33
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5