6-[(diethylamino)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 609056
• 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)NCCn1cnnc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCn1cnnc1)CC
• InChI: InChI=1S/C16H22N8O/c1-3-22(4-2)9-13-7-18-15-14(8-21-24(15)10-13)16(25)17-5-6-23-11-19-20-12-23/h7-8,10-12H,3-6,9H2,1-2H3,(H,17,25)
• InChIKey: PPIWMRQOJMWQGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-[2-(1,2,4-triazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-[2-(4H-1,2,4-triazol-4-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.769919
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.4962358
• LogD (pH = 7.4): -1.7355629
• Log P: -0.6712231
• 摩尔折射率: 107.9453 cm^3
• 极化性: 35.210045 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: 0.15
• LOG S: -3.13
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8