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

• ChemBase编号: 740966
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12c(C(=O)NC(Cn3ncnc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(Cn1cncn1)C)CC
• InChI: InChI=1S/C17H24N8O/c1-4-23(5-2)9-14-6-19-16-15(7-20-25(16)10-14)17(26)22-13(3)8-24-12-18-11-21-24/h6-7,10-13H,4-5,8-9H2,1-3H3,(H,22,26)
• InChIKey: PKKOZBUYWFOSKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.878851
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.4830346
• LogD (pH = 7.4): -0.72239393
• Log P: 0.34193796
• 摩尔折射率: 122.3739 cm^3
• 极化性: 37.03583 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: 0.5
• LOG S: -2.23
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8