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

• ChemBase编号: 673781
• 分子式: C16H22N8O2
• 平均质量: 358.39828
• 单一同位素质量: 358.18657198
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCCc1[nH]c(=O)[nH]n1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCCc1n[nH]c(=O)[nH]1)CC
• InChI: InChI=1S/C16H22N8O2/c1-3-23(4-2)9-11-7-18-14-12(8-19-24(14)10-11)15(25)17-6-5-13-20-16(26)22-21-13/h7-8,10H,3-6,9H2,1-2H3,(H,17,25)(H2,20,21,22,26)
• InChIKey: IOQBZUJYOJCIHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.796476
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0567625
• LogD (pH = 7.4): -1.3212069
• Log P: -0.8921454
• 摩尔折射率: 107.0945 cm^3
• 极化性: 35.750446 Å^3
• 极化表面积: 116.02 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: 3
• Log P: -0.53
• LOG S: -2.67
• 极化表面积: 124.07 Å^2
• 可自由旋转的化学键: 8