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

• ChemBase编号: 314013
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCn1nccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCn1cccn1)CC
• InChI: InChI=1S/C17H23N7O/c1-3-22(4-2)12-14-10-19-16-15(11-21-24(16)13-14)17(25)18-7-9-23-8-5-6-20-23/h5-6,8,10-11,13H,3-4,7,9,12H2,1-2H3,(H,18,25)
• InChIKey: DBSPAAYXHLSFSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(1H-pyrazol-1-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.76908
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.212991
• LogD (pH = 7.4): -0.45245552
• Log P: 0.61188257
• 摩尔折射率: 118.781 cm^3
• 极化性: 36.060154 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.7
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8