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

• ChemBase编号: 698750
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1n(cnn1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1nncn1C)CC
• InChI: InChI=1S/C17H24N8O/c1-4-24(5-2)10-13-8-19-16-14(9-21-25(16)11-13)17(26)18-7-6-15-22-20-12-23(15)3/h8-9,11-12H,4-7,10H2,1-3H3,(H,18,26)
• InChIKey: IWUNOCNYBPHSRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.78564
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2632034
• LogD (pH = 7.4): -1.5026302
• Log P: -0.43829167
• 摩尔折射率: 112.4953 cm^3
• 极化性: 36.96581 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: 0.4
• LOG S: -2.14
• 极化表面积: 93.24 Å^2
• 可自由旋转的化学键: 8