3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one

• ChemBase编号: 744331
• 分子式: C19H20FN5O
• 平均质量: 353.3934032
• 单一同位素质量: 353.16518851
• SMILES: n12c(nc(cc1NCCC(=O)N1CCCC1)c1c(F)cccc1)ccn2
• Canonical SMILES: O=C(N1CCCC1)CCNc1cc(nc2n1ncc2)c1ccccc1F
• InChI: InChI=1S/C19H20FN5O/c20-15-6-2-1-5-14(15)16-13-18(25-17(23-16)7-10-22-25)21-9-8-19(26)24-11-3-4-12-24/h1-2,5-7,10,13,21H,3-4,8-9,11-12H2
• InChIKey: AFRDBCRFONJPLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• IUPAC传统名: 3-{[5-(2-fluorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino}-1-(pyrrolidin-1-yl)propan-1-one
• 别名: 5-(2-fluorophenyl)-N-[3-oxo-3-(1-pyrrolidinyl)propyl]pyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.151986
• LogD (pH = 7.4): 2.152022
• Log P: 2.1520224
• 摩尔折射率: 108.1419 cm^3
• 极化性: 37.50267 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: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5