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

• ChemBase编号: 331921
• 分子式: C18H20N8O
• 平均质量: 364.4044
• 单一同位素质量: 364.1760073
• SMILES: c12c(C(=O)Nc3cc4nn[nH]c4cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)nn[nH]2)CC
• InChI: InChI=1S/C18H20N8O/c1-3-25(4-2)10-12-8-19-17-14(9-20-26(17)11-12)18(27)21-13-5-6-15-16(7-13)23-24-22-15/h5-9,11H,3-4,10H2,1-2H3,(H,21,27)(H,22,23,24)
• InChIKey: DJVVSFSUGFOZIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.834043
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0948508
• LogD (pH = 7.4): 0.6417555
• Log P: 1.1176853
• 摩尔折射率: 115.3471 cm^3
• 极化性: 39.178116 Å^3
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.1
• LOG S: -4.19
• 极化表面积: 104.1 Å^2
• 可自由旋转的化学键: 6