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

• ChemBase编号: 856465
• 分子式: C16H22N8O
• 平均质量: 342.39888
• 单一同位素质量: 342.19165736
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCn1nncc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCn1nncc1)CC
• InChI: InChI=1S/C16H22N8O/c1-3-22(4-2)11-13-9-18-15-14(10-20-24(15)12-13)16(25)17-5-7-23-8-6-19-21-23/h6,8-10,12H,3-5,7,11H2,1-2H3,(H,17,25)
• InChIKey: DTAQKKPLBXRENM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.769066
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.5937417
• LogD (pH = 7.4): -0.8333298
• Log P: 0.23100674
• 摩尔折射率: 117.138 cm^3
• 极化性: 35.206104 Å^3
• 极化表面积: 93.24 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: 6
• 质子供体: 1
• Log P: 0.63
• LOG S: -2.23
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8