N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 844216
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCc1cc2c(c([nH]c2cc1)CC)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2)CNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C19H19N5O/c1-3-15-12(2)14-9-13(5-6-16(14)22-15)11-21-19(25)17-10-18-20-7-4-8-24(18)23-17/h4-10,22H,3,11H2,1-2H3,(H,21,25)
• InChIKey: MPMLASNWMMXNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[(2-ethyl-3-methyl-1H-indol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.879251
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.171879
• LogD (pH = 7.4): 3.1718793
• Log P: 3.1718795
• 摩尔折射率: 107.7907 cm^3
• 极化性: 37.231205 Å^3
• 极化表面积: 75.08 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: 2
• Log P: 2.42
• LOG S: -4.81
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4