N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 540328
• 分子式: C20H20FN5O2
• 平均质量: 381.4035032
• 单一同位素质量: 381.16010313
• SMILES: c12c(C(=O)NC3CC(=O)N(C3)CCc3ccc(F)cc3)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC1CC(=O)N(C1)CCc1ccc(cc1)F
• InChI: InChI=1S/C20H20FN5O2/c1-13-9-22-19-17(10-23-26(19)11-13)20(28)24-16-8-18(27)25(12-16)7-6-14-2-4-15(21)5-3-14/h2-5,9-11,16H,6-8,12H2,1H3,(H,24,28)
• InChIKey: UOBZOHPWUUZGNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{1-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-6-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.911982
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.640191
• LogD (pH = 7.4): 1.6401931
• Log P: 1.6401943
• 摩尔折射率: 112.4747 cm^3
• 极化性: 37.8406 Å^3
• 极化表面积: 79.6 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: 2.03
• LOG S: -3.71
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 5