N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 741259
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c12n(ncc1C(=O)NC1CC(=O)N(C1)C1CCCCCC1)c(cc(n2)C)C
• Canonical SMILES: Cc1cc(C)n2c(n1)c(cn2)C(=O)NC1CN(C(=O)C1)C1CCCCCC1
• InChI: InChI=1S/C20H27N5O2/c1-13-9-14(2)25-19(22-13)17(11-21-25)20(27)23-15-10-18(26)24(12-15)16-7-5-3-4-6-8-16/h9,11,15-16H,3-8,10,12H2,1-2H3,(H,23,27)
• InChIKey: RANVURTVVOPMLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-(1-cycloheptyl-5-oxopyrrolidin-3-yl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.906093
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5457026
• LogD (pH = 7.4): 1.5457062
• Log P: 1.5457073
• 摩尔折射率: 113.2059 cm^3
• 极化性: 38.79145 Å^3
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.34
• 极化表面积: 79.6 Å^2
• 可自由旋转的化学键: 3