N-[2-(1H-indol-3-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

• ChemBase编号: 684125
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c12n(nc(c2)C)c(cc(n1)C(=O)NCCc1c[nH]c2c1cccc2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2C)C(=O)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N5O/c1-12-9-18-22-17(10-13(2)24(18)23-12)19(25)20-8-7-14-11-21-16-6-4-3-5-15(14)16/h3-6,9-11,21H,7-8H2,1-2H3,(H,20,25)
• InChIKey: GRCBZZDFBRBNPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-2,7-dimethylpyrazolo[1,5-a]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.170515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5557768
• LogD (pH = 7.4): 2.5559647
• Log P: 2.555967
• 摩尔折射率: 107.572 cm^3
• 极化性: 37.231724 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: 2.22
• LOG S: -4.64
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 4