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

• ChemBase编号: 572320
• 分子式: C20H22N8O
• 平均质量: 390.44168
• 单一同位素质量: 390.19165736
• SMILES: c12c(C(=O)Nc3ccc(n4ncnc4)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc(cc1)n1cncn1)CC
• InChI: InChI=1S/C20H22N8O/c1-3-26(4-2)11-15-9-22-19-18(10-23-27(19)12-15)20(29)25-16-5-7-17(8-6-16)28-14-21-13-24-28/h5-10,12-14H,3-4,11H2,1-2H3,(H,25,29)
• InChIKey: UUEXJVZRCPVDOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.852749
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.0255015
• LogD (pH = 7.4): 0.73501277
• Log P: 1.799169
• 摩尔折射率: 124.8828 cm^3
• 极化性: 41.931152 Å^3
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.12
• LOG S: -3.25
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 7