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

• ChemBase编号: 592369
• 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)NCc1nc([nH]n1)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1n[nH]c(n1)C)CC
• InChI: InChI=1S/C16H22N8O/c1-4-23(5-2)9-12-6-17-15-13(7-19-24(15)10-12)16(25)18-8-14-20-11(3)21-22-14/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,25)(H,20,21,22)
• InChIKey: IHHDONXSSSKJSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.13873
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.39228
• LogD (pH = 7.4): -0.61519706
• Log P: 0.087897144
• 摩尔折射率: 107.2141 cm^3
• 极化性: 35.123497 Å^3
• 极化表面积: 104.1 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: 2
• Log P: 0.37
• LOG S: -2.01
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 7